메뉴 건너뛰기




Volumn 2, Issue 4, 2012, Pages 613-641

Recent trends in conformational analysis

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84862556339     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.96     Document Type: Review
Times cited : (67)

References (210)
  • 1
    • 70450281537 scopus 로고
    • Principles of Conformational Analysis
    • Amsterdam: Elsevier Publishing Company
    • Barton DHR. Principles of Conformational Analysis. Nobel Lectures, Chemistry 1963-1970. Amsterdam: Elsevier Publishing Company; 1972.
    • (1972) Nobel Lectures, Chemistry 1963-1970
    • Barton, D.H.R.1
  • 2
    • 20644459524 scopus 로고
    • The molecular configurations of polynuclear aromatic compounds. Part I. The resolution of γ-6: 6′-dinitro- and 4: 6: 4′: 6′-tetranitro-diphenic acids into optically active components
    • Christie GH, Kenner J. The molecular configurations of polynuclear aromatic compounds. Part I. The resolution of γ-6: 6′-dinitro- and 4: 6: 4′: 6′-tetranitro-diphenic acids into optically active components. J Chem Soc Trans 1922, 121:614-620.
    • (1922) J Chem Soc Trans , vol.121 , pp. 614-620
    • Christie, G.H.1    Kenner, J.2
  • 3
    • 0001771446 scopus 로고
    • Molekulare asymmetrie
    • Freuberg H, ed. Leipzig-Wien: Franz Deutike
    • Kuhn R. Molekulare asymmetrie. In: Freuberg H, ed. Stereochemie. Leipzig-Wien: Franz Deutike; 1933, 803-824.
    • (1933) Stereochemie , pp. 803-824
    • Kuhn, R.1
  • 4
    • 34250344516 scopus 로고
    • Hindered rotation of the methyl groups in ethane
    • Kemp JD, Pitzer KS. Hindered rotation of the methyl groups in ethane. J Chem Phys 1936, 4:749.
    • (1936) J Chem Phys , vol.4 , pp. 749
    • Kemp, J.D.1    Pitzer, K.S.2
  • 5
    • 33947347962 scopus 로고
    • The entropy of ethane and the third law of thermodynamics. Hindered rotation of methyl groups
    • Kemp JD, Pitzer KS. The entropy of ethane and the third law of thermodynamics. Hindered rotation of methyl groups. J Am Chem Soc 1937, 59:276-279.
    • (1937) J Am Chem Soc , vol.59 , pp. 276-279
    • Kemp, J.D.1    Pitzer, K.S.2
  • 6
    • 0001453627 scopus 로고
    • Electron diffraction investigations of molecular structures. II. Results obtained by the rotating sector method
    • Hassel O, Viervoll H. Electron diffraction investigations of molecular structures. II. Results obtained by the rotating sector method. Acta Chem Scand 1947, 1:149-168.
    • (1947) Acta Chem Scand , vol.1 , pp. 149-168
    • Hassel, O.1    Viervoll, H.2
  • 7
    • 0001327831 scopus 로고
    • The structure of molecules containing cyclohexane or pyranose rings
    • Hassel O, Ottar B. The structure of molecules containing cyclohexane or pyranose rings. Acta Chem Scand 1947, 1:929-943.
    • (1947) Acta Chem Scand , vol.1 , pp. 929-943
    • Hassel, O.1    Ottar, B.2
  • 8
    • 84862516032 scopus 로고
    • Structural Aspects of Interatomic Charge-Transfer Bonding
    • Amsterdam: Elsevier Publishing Company
    • Hassel O. Structural Aspects of Interatomic Charge-Transfer Bonding. Nobel Lectures, Chemistry 1963-1970. Amsterdam: Elsevier Publishing Company; 1972.
    • (1972) Nobel Lectures, Chemistry 1963-1970
    • Hassel, O.1
  • 9
    • 33947470392 scopus 로고
    • Neighboring carbon and hydrogen. XIX. t-Butylcyclohexyl derivatives. Quantitative conformational analysis
    • Winstein S, Holness NJ. Neighboring carbon and hydrogen. XIX. t-Butylcyclohexyl derivatives. Quantitative conformational analysis. J Am Chem Soc 1955, 77:5562-5578.
    • (1955) J Am Chem Soc , vol.77 , pp. 5562-5578
    • Winstein, S.1    Holness, N.J.2
  • 11
    • 3743048698 scopus 로고
    • The conformational analysis of chlorocyclohexane by electron diffraction
    • Atkinson VA. The conformational analysis of chlorocyclohexane by electron diffraction. Acta Chem Scand 1961, 15:599-606.
    • (1961) Acta Chem Scand , vol.15 , pp. 599-606
    • Atkinson, V.A.1
  • 12
    • 0002305877 scopus 로고
    • Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state: Part 1. The molecular structure and normal coordinate analysis of normal biphenyl and perdeuterated biphenyl
    • Almenningen A, Bastiansen O, Fernholt L, Cyvin BN, Cyvin SJ, Sandal S. Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state: Part 1. The molecular structure and normal coordinate analysis of normal biphenyl and perdeuterated biphenyl. J Mol Struct 1985, 128:59-76.
    • (1985) J Mol Struct , vol.128 , pp. 59-76
    • Almenningen, A.1    Bastiansen, O.2    Fernholt, L.3    Cyvin, B.N.4    Cyvin, S.J.5    Sandal, S.6
  • 13
    • 77955156088 scopus 로고    scopus 로고
    • Does 2-methylacetophenone comply with steric inhibition of resonance? A direct experimental proof of its nonplanar conformation from a joint ab initio/electron diffraction analysis
    • Hnyk D, Samdal S, Exner O, Wann DA, Rankin DWH. Does 2-methylacetophenone comply with steric inhibition of resonance? A direct experimental proof of its nonplanar conformation from a joint ab initio/electron diffraction analysis. J Org Chem 2010, 75:4939-4943.
    • (2010) J Org Chem , vol.75 , pp. 4939-4943
    • Hnyk, D.1    Samdal, S.2    Exner, O.3    Wann, D.A.4    Rankin, D.W.H.5
  • 15
    • 84961486593 scopus 로고
    • Rules for the nomenclature of organic chemistry. Section E-stereochemistry
    • Cross LC, Klyne W. Rules for the nomenclature of organic chemistry. Section E-stereochemistry. Pure Appl Chem 1976, 45:11-30.
    • (1976) Pure Appl Chem , vol.45 , pp. 11-30
    • Cross, L.C.1    Klyne, W.2
  • 16
    • 0006320527 scopus 로고
    • Optical rotatory dispersion studies. C. Variable-temperature circular dichroism studies of ring-conformational and rotational equilibria in cyclohexanones
    • Wellman KM, Briggs WS, Djerassi C. Optical rotatory dispersion studies. C. Variable-temperature circular dichroism studies of ring-conformational and rotational equilibria in cyclohexanones. J Am Chem Soc 1965, 87:73-81.
    • (1965) J Am Chem Soc , vol.87 , pp. 73-81
    • Wellman, K.M.1    Briggs, W.S.2    Djerassi, C.3
  • 18
    • 34249686052 scopus 로고    scopus 로고
    • Application of electronic circular dichroism in configurational and conformational analysis of organic compounds
    • Pescitelli G, Di Bari L, Berova N. Application of electronic circular dichroism in configurational and conformational analysis of organic compounds. Chem Soc Rev 2007, 36:914-931.
    • (2007) Chem Soc Rev , vol.36 , pp. 914-931
    • Pescitelli, G.1    Di Bari, L.2    Berova, N.3
  • 19
    • 80055023338 scopus 로고    scopus 로고
    • Conformational aspects in the studies of organic compounds by electronic circular dichroism
    • Pescitelli G, Di Bari L, Berova N. Conformational aspects in the studies of organic compounds by electronic circular dichroism. Chem Soc Rev 2011, 40:4603-4625.
    • (2011) Chem Soc Rev , vol.40 , pp. 4603-4625
    • Pescitelli, G.1    Di Bari, L.2    Berova, N.3
  • 20
    • 0033536476 scopus 로고    scopus 로고
    • Conformational study of 2,2′-homosubstituted 1,1′-binaphthyls by means of UV and CD spectroscopy
    • Di Bari L, Pescitelli G, Salvadori P. Conformational study of 2, 2′-homosubstituted 1, 1′-binaphthyls by means of UV and CD spectroscopy. J Am Chem Soc 1999, 121:7998-8004.
    • (1999) J Am Chem Soc , vol.121 , pp. 7998-8004
    • Di Bari, L.1    Pescitelli, G.2    Salvadori, P.3
  • 22
    • 41849102050 scopus 로고    scopus 로고
    • Vibrational circular dichroism analysis reveals a conformational change of the baccatin III ring of paclitaxel: visualization of conformations using a new code for structure-activity relationships
    • Izumi H, Ogata A, Nafie LA, Dukor RK. Vibrational circular dichroism analysis reveals a conformational change of the baccatin III ring of paclitaxel: visualization of conformations using a new code for structure-activity relationships. J Org Chem 2008, 73:2367-2372.
    • (2008) J Org Chem , vol.73 , pp. 2367-2372
    • Izumi, H.1    Ogata, A.2    Nafie, L.A.3    Dukor, R.K.4
  • 23
    • 33846044747 scopus 로고    scopus 로고
    • Fliplike motion in the thalidomide dimer: conformational analysis of (R)-thalidomide using vibrational circular dichroism spectroscopy
    • Izumi H, Futamura S, Tokita N, Hamada Y. Fliplike motion in the thalidomide dimer: conformational analysis of (R)-thalidomide using vibrational circular dichroism spectroscopy. J Org Chem 2007, 72:277-279.
    • (2007) J Org Chem , vol.72 , pp. 277-279
    • Izumi, H.1    Futamura, S.2    Tokita, N.3    Hamada, Y.4
  • 25
    • 36849121702 scopus 로고
    • Dissociation, chemical exchange, and the proton magnetic resonance in some aqueous electrolytes
    • Gutowsky HS, Saika A. Dissociation, chemical exchange, and the proton magnetic resonance in some aqueous electrolytes. J Chem Phys 1953, 21:1688-1694.
    • (1953) J Chem Phys , vol.21 , pp. 1688-1694
    • Gutowsky, H.S.1    Saika, A.2
  • 26
    • 3743064267 scopus 로고
    • Rate processes and nuclear magnetic resonance spectra. II. Hindered internal rotation of amides
    • Gutowsky HS, Holm CH. Rate processes and nuclear magnetic resonance spectra. II. Hindered internal rotation of amides. J Chem Phys 1956, 25:1228-1234.
    • (1956) J Chem Phys , vol.25 , pp. 1228-1234
    • Gutowsky, H.S.1    Holm, C.H.2
  • 27
    • 0001234687 scopus 로고
    • Quantitative investigations of molecular stereodynamics by 1D and 2D NMR methods
    • Orrell KG, Šik V, Stephenson D. Quantitative investigations of molecular stereodynamics by 1D and 2D NMR methods. Prog NMR Spectrosc 1990, 22:141-208.
    • (1990) Prog NMR Spectrosc , vol.22 , pp. 141-208
    • Orrell, K.G.1    Šik, V.2    Stephenson, D.3
  • 28
    • 84981881966 scopus 로고
    • Nomenclature for intermolecular exchange processes
    • Binsh G, Eliel EL, Kessler H. Nomenclature for intermolecular exchange processes. Angew Chem Int Ed 1971, 10:570-572.
    • (1971) Angew Chem Int Ed , vol.10 , pp. 570-572
    • Binsh, G.1    Eliel, E.L.2    Kessler, H.3
  • 29
    • 1542461847 scopus 로고
    • Chemical shift nonequivalence in prochiral groups
    • Jennings WB. Chemical shift nonequivalence in prochiral groups. Chem Rev 1975, 75:307-322.
    • (1975) Chem Rev , vol.75 , pp. 307-322
    • Jennings, W.B.1
  • 30
    • 60849139518 scopus 로고
    • DNMR6: calculation of NMR spectra subject to the effects of chemical exchange, (program 633)
    • A copy of the program is available on request from the authors.
    • Brown JH, Bushweller CH. DNMR6: calculation of NMR spectra subject to the effects of chemical exchange, (program 633). QCPE Bull 1983, 3:103. A copy of the program is available on request from the authors.
    • (1983) QCPE Bull , vol.3 , pp. 103
    • Brown, J.H.1    Bushweller, C.H.2
  • 31
    • 0003398046 scopus 로고    scopus 로고
    • WinDNMR: dynamic NMR spectra for windows
    • Reich, HJ. WinDNMR: dynamic NMR spectra for windows. J Chem Educ Software 1996:3D2.
    • (1996) J Chem Educ Software
    • Reich, H.J.1
  • 33
    • 77950210569 scopus 로고    scopus 로고
    • Recent advances in stereodynamics and conformational analysis by dynamic NMR and theoretical calculations
    • Casarini D, Lunazzi L, Mazzanti A. Recent advances in stereodynamics and conformational analysis by dynamic NMR and theoretical calculations. Eur J Org Chem 2010:2035-2056.
    • (2010) Eur J Org Chem , pp. 2035-2056
    • Casarini, D.1    Lunazzi, L.2    Mazzanti, A.3
  • 34
    • 0004065524 scopus 로고
    • New York: Academic Press London. ISBN 978-0-126-18620-8.
    • Sandström J. Dynamic NMR Spectroscopy. New York: Academic Press London; 1982. ISBN 978-0-126-18620-8.
    • (1982) Dynamic NMR Spectroscopy
    • Sandström, J.1
  • 36
    • 84981904438 scopus 로고
    • Detection of hindered rotation and inversion by NMR spectroscopy
    • Kessler H. Detection of hindered rotation and inversion by NMR spectroscopy. Angew Chem Int Ed 1970, 9:219-235.
    • (1970) Angew Chem Int Ed , vol.9 , pp. 219-235
    • Kessler, H.1
  • 37
    • 77954043262 scopus 로고    scopus 로고
    • The intramolecular interaction of thiophene and furan with aromatic and fluoroaromatic systems in some [3.3]meta(heterocyclo)paracyclophanes: a combined computational and NMR spectroscopic study
    • Benaglia M, Cozzi F, Mancinelli M, Mazzanti A. The intramolecular interaction of thiophene and furan with aromatic and fluoroaromatic systems in some [3.3]meta(heterocyclo)paracyclophanes: a combined computational and NMR spectroscopic study. Chem Eur J 2010, 16:7456-7468.
    • (2010) Chem Eur J , vol.16 , pp. 7456-7468
    • Benaglia, M.1    Cozzi, F.2    Mancinelli, M.3    Mazzanti, A.4
  • 38
    • 78650143894 scopus 로고    scopus 로고
    • Molecular dials: hindered rotations in mono- and diferrocenyl anthracenes and triptycenes
    • Nikitin K, Bunz HM, Ortin Y, Muldoon J, McGlinchey MJ. Molecular dials: hindered rotations in mono- and diferrocenyl anthracenes and triptycenes. J Am Chem Soc 2010, 132:17617-17622.
    • (2010) J Am Chem Soc , vol.132 , pp. 17617-17622
    • Nikitin, K.1    Bunz, H.M.2    Ortin, Y.3    Muldoon, J.4    McGlinchey, M.J.5
  • 39
    • 36149016620 scopus 로고
    • Polarization of nuclei in metals
    • Overhauser AW. Polarization of nuclei in metals. Phys Rev 1953, 92:411-415.
    • (1953) Phys Rev , vol.92 , pp. 411-415
    • Overhauser, A.W.1
  • 42
    • 0009580471 scopus 로고
    • Intermolecular nuclear Overhauser effect in liquid solutions
    • Kaiser R. Intermolecular nuclear Overhauser effect in liquid solutions. J Chem Phys 1965, 42:1838-1840.
    • (1965) J Chem Phys , vol.42 , pp. 1838-1840
    • Kaiser, R.1
  • 43
    • 33947484459 scopus 로고
    • Nuclear magnetic resonance spectral assignments from nuclear Overhauser effects
    • Anet FAL, Bourn AJR. Nuclear magnetic resonance spectral assignments from nuclear Overhauser effects. J Am Chem Soc 1965, 87:5250-5251.
    • (1965) J Am Chem Soc , vol.87 , pp. 5250-5251
    • Anet, F.A.L.1    Bourn, A.J.R.2
  • 44
    • 33947315483 scopus 로고
    • The nuclear Overhauser effect, a unique method of defining the relative stereochemistry and conformation of taxane derivatives
    • Woods MC, Chiang HC, Nakadaira Y, Nakanishi K. The nuclear Overhauser effect, a unique method of defining the relative stereochemistry and conformation of taxane derivatives. J Am Chem Soc 1968, 90:522-523.
    • (1968) J Am Chem Soc , vol.90 , pp. 522-523
    • Woods, M.C.1    Chiang, H.C.2    Nakadaira, Y.3    Nakanishi, K.4
  • 45
    • 0008049836 scopus 로고
    • The stereochemistry of taxinine: x-ray analysis of 2,5,9,10-tetra-O-acetyl-14-bromotaxinol
    • Shiro M, Sato T, Koyama H, Maki Y, Nakanishi K, Uyeo S. The stereochemistry of taxinine: x-ray analysis of 2, 5, 9, 10-tetra-O-acetyl-14-bromotaxinol. Chem Commun 1966:97b-98.
    • (1966) Chem Commun
    • Shiro, M.1    Sato, T.2    Koyama, H.3    Maki, Y.4    Nakanishi, K.5    Uyeo, S.6
  • 46
    • 37049125296 scopus 로고
    • Taxine. Part VI. The stereochemistry of taxicin-I and taxicin-II
    • Eyre DH, Harrison J, Lythgoe B. Taxine. Part VI. The stereochemistry of taxicin-I and taxicin-II. J Chem Soc Sect C 1967:452-462.
    • (1967) J Chem Soc Sect C , pp. 452-462
    • Eyre, D.H.1    Harrison, J.2    Lythgoe, B.3
  • 47
    • 26544479165 scopus 로고
    • Applications of the intramolecular nuclear Overhauser effect in structural organic chemistry
    • Bachers GE, Schaefer T. Applications of the intramolecular nuclear Overhauser effect in structural organic chemistry. Chem Rev 1971, 71:617-626.
    • (1971) Chem Rev , vol.71 , pp. 617-626
    • Bachers, G.E.1    Schaefer, T.2
  • 48
    • 36149008265 scopus 로고
    • Relaxation processes in a system of two spins
    • Solomon I. Relaxation processes in a system of two spins. Phys Rev 1955, 99:559-565.
    • (1955) Phys Rev , vol.99 , pp. 559-565
    • Solomon, I.1
  • 49
    • 36849133491 scopus 로고
    • Nuclear magnetic interactions in the HF molecule
    • Solomon I, Bloembergen N. Nuclear magnetic interactions in the HF molecule. J Chem Phys 1956, 25:261-266.
    • (1956) J Chem Phys , vol.25 , pp. 261-266
    • Solomon, I.1    Bloembergen, N.2
  • 51
    • 0001319914 scopus 로고
    • Correlation of the intramolecular nuclear Overhauser effect with internuclear distance
    • Bell RA, Saunders JK. Correlation of the intramolecular nuclear Overhauser effect with internuclear distance. Can J Chem 1970, 48:1114-1122.
    • (1970) Can J Chem , vol.48 , pp. 1114-1122
    • Bell, R.A.1    Saunders, J.K.2
  • 52
    • 0013542234 scopus 로고
    • Positive and negative intramolecular nuclear Overhauser effects in an all-proton system
    • Bell RA, Saunders JK. Positive and negative intramolecular nuclear Overhauser effects in an all-proton system. Can J Chem 1968, 46:3421-3423.
    • (1968) Can J Chem , vol.46 , pp. 3421-3423
    • Bell, R.A.1    Saunders, J.K.2
  • 54
    • 35148813913 scopus 로고    scopus 로고
    • Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods
    • Bifulco G, Dambruoso P, Gomez-Paloma L, Riccio R. Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods. Chem Rev 2007, 107:3744-3779.
    • (2007) Chem Rev , vol.107 , pp. 3744-3779
    • Bifulco, G.1    Dambruoso, P.2    Gomez-Paloma, L.3    Riccio, R.4
  • 56
    • 0036308102 scopus 로고    scopus 로고
    • Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA
    • Herrmann T, Güntert P, Wüthrich K. Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA. J Mol Biol 2002, 319:209-227.
    • (2002) J Mol Biol , vol.319 , pp. 209-227
    • Herrmann, T.1    Güntert, P.2    Wüthrich, K.3
  • 57
    • 0141987859 scopus 로고    scopus 로고
    • Exchange-transferred NOE spectroscopy and bound ligand structure determination
    • Post CR. Exchange-transferred NOE spectroscopy and bound ligand structure determination. Curr Opin Struct Biol 2003, 13:581-588.
    • (2003) Curr Opin Struct Biol , vol.13 , pp. 581-588
    • Post, C.R.1
  • 58
    • 17044446282 scopus 로고    scopus 로고
    • NMR studies of structure and function of biological macromolecules
    • Wüthrich K. NMR studies of structure and function of biological macromolecules. Angew Chem Int Ed 2003, 42:3340-3363.
    • (2003) Angew Chem Int Ed , vol.42 , pp. 3340-3363
    • Wüthrich, K.1
  • 59
    • 20844448412 scopus 로고    scopus 로고
    • Stereolabile and configurationally stable atropisomers of hindered aryl carbinols
    • Casarini D, Coluccini C, Lunazzi L, Mazzanti A. Stereolabile and configurationally stable atropisomers of hindered aryl carbinols. J Org Chem 2005, 70:5098-5102.
    • (2005) J Org Chem , vol.70 , pp. 5098-5102
    • Casarini, D.1    Coluccini, C.2    Lunazzi, L.3    Mazzanti, A.4
  • 60
    • 0031492260 scopus 로고    scopus 로고
    • Determination of configuration at the biaryl axes of naphthylisoquinoline alkaloids by long-range NOE effects
    • Bringmann G, Koppler D, Scheutzow D, Porzel A. Determination of configuration at the biaryl axes of naphthylisoquinoline alkaloids by long-range NOE effects. Magn Reson Chem 1997, 35:297-301.
    • (1997) Magn Reson Chem , vol.35 , pp. 297-301
    • Bringmann, G.1    Koppler, D.2    Scheutzow, D.3    Porzel, A.4
  • 61
    • 0000445956 scopus 로고
    • Excitation sculpting in high-resolution nuclear magnetic resonance spectroscopy: application to selective NOE experiments
    • Stott K, Stonehouse J, Keeler J, Hwang TL, Shaka AJ. Excitation sculpting in high-resolution nuclear magnetic resonance spectroscopy: application to selective NOE experiments. J Am Chem Soc 1995, 117:4199-4200.
    • (1995) J Am Chem Soc , vol.117 , pp. 4199-4200
    • Stott, K.1    Stonehouse, J.2    Keeler, J.3    Hwang, T.L.4    Shaka, A.J.5
  • 62
    • 70349784950 scopus 로고    scopus 로고
    • Targeting structural and stereochemical complexity by asymmetric organocascade: construction of spirocyclic oxindoles having multiple stereocentres
    • Bencivenni G, Wu LY, Mazzanti A, Giannichi B, Pesciaioli F, Song MP, Bartoli G, Melchiorre P. Targeting structural and stereochemical complexity by asymmetric organocascade: construction of spirocyclic oxindoles having multiple stereocentres. Angew Chem Int Ed 2009, 48:7200-7203.
    • (2009) Angew Chem Int Ed , vol.48 , pp. 7200-7203
    • Bencivenni, G.1    Wu, L.Y.2    Mazzanti, A.3    Giannichi, B.4    Pesciaioli, F.5    Song, M.P.6    Bartoli, G.7    Melchiorre, P.8
  • 63
    • 4644357388 scopus 로고    scopus 로고
    • A new NMR approach for the assignment of symmetric isomers
    • Lunazzi L, Mazzanti A. A new NMR approach for the assignment of symmetric isomers. J Am Chem Soc 2004, 126:12155-12157.
    • (2004) J Am Chem Soc , vol.126 , pp. 12155-12157
    • Lunazzi, L.1    Mazzanti, A.2
  • 64
    • 3042988525 scopus 로고
    • Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms
    • Allinger NL. Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms. J Am Chem Soc 1977, 99:8127-8134.
    • (1977) J Am Chem Soc , vol.99 , pp. 8127-8134
    • Allinger, N.L.1
  • 65
    • 0024821263 scopus 로고
    • Molecular mechanics. The MM3 force field for hydrocarbons. 1
    • Allinger NL, Yuh YH, Lii JH. Molecular mechanics. The MM3 force field for hydrocarbons. 1. J Am Chem Soc 1989, 111:8551-8566.
    • (1989) J Am Chem Soc , vol.111 , pp. 8551-8566
    • Allinger, N.L.1    Yuh, Y.H.2    Lii, J.H.3
  • 66
    • 84862516025 scopus 로고    scopus 로고
    • PCMODEL. Serena Software, Bloomington, Indiana.
    • PCMODEL. Serena Software, Bloomington, Indiana.
  • 67
    • 0037571112 scopus 로고    scopus 로고
    • Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
    • Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J Comput Chem 1996, 17:490-552.
    • (1996) J Comput Chem , vol.17 , pp. 490-552
    • Halgren, T.A.1
  • 70
    • 8844263008 scopus 로고    scopus 로고
    • Docking and scoring in virtual screening for drug discovery: methods and applications
    • Kitchen DB, Decornez H, Furr JR, Bajorath J. Docking and scoring in virtual screening for drug discovery: methods and applications. Nat Rev Drug Discov 2004, 3:935-949.
    • (2004) Nat Rev Drug Discov , vol.3 , pp. 935-949
    • Kitchen, D.B.1    Decornez, H.2    Furr, J.R.3    Bajorath, J.4
  • 71
    • 33747200808 scopus 로고    scopus 로고
    • Combining docking and molecular dynamic simulations in drug design
    • Alonso H, Bliznyuk AA, Gready JE. Combining docking and molecular dynamic simulations in drug design. Med Res Rev 2006, 5:531-568.
    • (2006) Med Res Rev , vol.5 , pp. 531-568
    • Alonso, H.1    Bliznyuk, A.A.2    Gready, J.E.3
  • 72
    • 60349127442 scopus 로고    scopus 로고
    • QM/MM methods for biomolecular systems
    • Senn HM, Thiel W. QM/MM methods for biomolecular systems. Angew Chem Int Ed 2009, 48:1198-1229.
    • (2009) Angew Chem Int Ed , vol.48 , pp. 1198-1229
    • Senn, H.M.1    Thiel, W.2
  • 73
    • 33846906941 scopus 로고    scopus 로고
    • Conformation and stereodynamics of symmetrically ortho-disubstituted aryl carbinols and aryl ethers
    • Casarini D, Lunazzi L, Mancinelli M, Mazzanti A. Conformation and stereodynamics of symmetrically ortho-disubstituted aryl carbinols and aryl ethers. J Org Chem 2007, 72:998-1004.
    • (2007) J Org Chem , vol.72 , pp. 998-1004
    • Casarini, D.1    Lunazzi, L.2    Mancinelli, M.3    Mazzanti, A.4
  • 74
    • 0006198446 scopus 로고
    • Studies in molecular structure. II. LCAO-MO-SCF wave functions for selected first-row diatomic molecules
    • Ransil BJ. Studies in molecular structure. II. LCAO-MO-SCF wave functions for selected first-row diatomic molecules. Rev Mod Phys 1960, 32:245-254.
    • (1960) Rev Mod Phys , vol.32 , pp. 245-254
    • Ransil, B.J.1
  • 75
    • 0042342854 scopus 로고
    • Ab initio SCF calculations for azulene and naphthalene
    • Peyerimhoff SD, Buenker RJ. Ab initio SCF calculations for azulene and naphthalene. Chem Phys Lett 1969, 3:37-42.
    • (1969) Chem Phys Lett , vol.3 , pp. 37-42
    • Peyerimhoff, S.D.1    Buenker, R.J.2
  • 77
    • 36849100805 scopus 로고
    • Approximate self-consistent molecular-orbital theory. V. Intermediate neglect of differential overlap
    • Pople JA, Beveridge DL, Dobosh PA. Approximate self-consistent molecular-orbital theory. V. Intermediate neglect of differential overlap. J Chem Phys 1967, 47:2026-2033.
    • (1967) J Chem Phys , vol.47 , pp. 2026-2033
    • Pople, J.A.1    Beveridge, D.L.2    Dobosh, P.A.3
  • 78
    • 33847087937 scopus 로고
    • Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen
    • Dewar MJS, Thiel W. Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen. J Am Chem Soc 1977, 99:4907-4917.
    • (1977) J Am Chem Soc , vol.99 , pp. 4907-4917
    • Dewar, M.J.S.1    Thiel, W.2
  • 79
    • 0842341771 scopus 로고
    • Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
    • Dewar MJS, Zoebisch EJ, Healy EF, Stewart JJP. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model. J Am Chem Soc 1985, 107:902-3909.
    • (1985) J Am Chem Soc , vol.107 , pp. 902-3909
    • Dewar, M.J.S.1    Zoebisch, E.J.2    Healy, E.F.3    Stewart, J.J.P.4
  • 80
    • 84988073214 scopus 로고
    • Optimization of parameters for semiempirical methods II. Applications
    • Stewart JJP, Optimization of parameters for semiempirical methods II. Applications. J Comput Chem 1989, 10:221-264.
    • (1989) J Comput Chem , vol.10 , pp. 221-264
    • Stewart, J.J.P.1
  • 81
    • 0002108854 scopus 로고
    • Stereochemical consequences of correlated rotation in molecular propellers
    • Mislow K. Stereochemical consequences of correlated rotation in molecular propellers. Acc Chem Res 1976, 9:26-33.
    • (1976) Acc Chem Res , vol.9 , pp. 26-33
    • Mislow, K.1
  • 82
    • 0036827530 scopus 로고    scopus 로고
    • 4X molecular propellers: a structure correlation and computational study
    • 4X molecular propellers: a structure correlation and computational study. J Org Chem 2002, 67:7688-7698.
    • (2002) J Org Chem , vol.67 , pp. 7688-7698
    • Brydges, S.1    McGlinchey, M.J.2
  • 83
    • 1542629720 scopus 로고    scopus 로고
    • Influence of the position of an annular nitrogen atom on the magnitude of the rotational barriers in atropisomers of 1,8-dihetarylnaphthalenes
    • Zoltewicz JA, Maier NM, Fabian WMF. Influence of the position of an annular nitrogen atom on the magnitude of the rotational barriers in atropisomers of 1, 8-dihetarylnaphthalenes. J Org Chem 1997, 62:3215-3219.
    • (1997) J Org Chem , vol.62 , pp. 3215-3219
    • Zoltewicz, J.A.1    Maier, N.M.2    Fabian, W.M.F.3
  • 84
    • 6944251055 scopus 로고
    • Note on an approximation treatment for many-electron systems
    • Møller C, Plesset MS. Note on an approximation treatment for many-electron systems. Phys Rev 1934, 46:618-622.
    • (1934) Phys Rev , vol.46 , pp. 618-622
    • Møller, C.1    Plesset, M.S.2
  • 86
    • 0033723572 scopus 로고    scopus 로고
    • Is Møller-Plesset perturbation theory a convergent ab initio method?
    • Leininger ML, Allen WD, Schaefer HF, Sherrill CD. Is Møller-Plesset perturbation theory a convergent ab initio method? J Chem Phys 2000, 112:9213-9222.
    • (2000) J Chem Phys , vol.112 , pp. 9213-9222
    • Leininger, M.L.1    Allen, W.D.2    Schaefer, H.F.3    Sherrill, C.D.4
  • 87
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg P, Kohn W. Inhomogeneous electron gas. Phys Rev 1964, 136:B864-B871.
    • (1964) Phys Rev , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 88
    • 0042113153 scopus 로고
    • Self-consistent equation including exchange and correlation effects
    • Kohn W, Sham LJ. Self-consistent equation including exchange and correlation effects. Phys Rev 1965, 140:A1133-A1138.
    • (1965) Phys Rev , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 90
    • 0033549476 scopus 로고    scopus 로고
    • Quantum chemical models
    • Pople JA. Quantum chemical models. Angew Chem Int Ed 1999, 38:1894-1902.
    • (1999) Angew Chem Int Ed , vol.38 , pp. 1894-1902
    • Pople, J.A.1
  • 91
    • 0033235339 scopus 로고    scopus 로고
    • Electronic structure of matter-wave functions and density functionals
    • Kohn W. Electronic structure of matter-wave functions and density functionals. Rev Mod Phys 1999, 71:1253-1267.
    • (1999) Rev Mod Phys , vol.71 , pp. 1253-1267
    • Kohn, W.1
  • 93
    • 4243539377 scopus 로고
    • Electronic structure calculations on workstation computers: the program system Turbomole
    • Available at:
    • Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C. Electronic structure calculations on workstation computers: the program system Turbomole. Chem Phys Lett 1989, 162:165-169. Available at:.
    • (1989) Chem Phys Lett , vol.162 , pp. 165-169
    • Ahlrichs, R.1    Bär, M.2    Häser, M.3    Horn, H.4    Kölmel, C.5
  • 94
    • 84862561307 scopus 로고    scopus 로고
    • Spartan'10. Wavefunction Inc., Irvine, California
    • Spartan'10. Wavefunction Inc., Irvine, California.
  • 98
    • 84857095758 scopus 로고    scopus 로고
    • NMR spectroscopy: quantum chemical calculations
    • Bühl M, van Mourik T. NMR spectroscopy: quantum chemical calculations. WIREs Comput Mol Sci 2011, 1:634-647.
    • (2011) WIREs Comput Mol Sci , vol.1 , pp. 634-647
    • Bühl, M.1    van Mourik, T.2
  • 99
    • 42649116745 scopus 로고    scopus 로고
    • Ab initio calculations of NMR chemical shifts
    • Casabianca LB, De Dios AC. Ab initio calculations of NMR chemical shifts. J Chem Phys 2008, 128:052201.
    • (2008) J Chem Phys , vol.128 , pp. 052201
    • Casabianca, L.B.1    De Dios, A.C.2
  • 100
    • 22144466217 scopus 로고    scopus 로고
    • X-ray quality geometries of geodesic polyarenes from theoretical calculations: what levels of theory are reliable?
    • Petrukina MA, Andreini KW, Mack J, Scott LT. X-ray quality geometries of geodesic polyarenes from theoretical calculations: what levels of theory are reliable? J Org Chem 2005, 70:5713-5716.
    • (2005) J Org Chem , vol.70 , pp. 5713-5716
    • Petrukina, M.A.1    Andreini, K.W.2    Mack, J.3    Scott, L.T.4
  • 101
    • 34748902875 scopus 로고    scopus 로고
    • The concept of protobranching and its many paradigm shifting implications for energy evaluations
    • Wodrich MD, Wannere CS, Mo Y, Jarowski PD, Houk KN, Schleyer PvR. The concept of protobranching and its many paradigm shifting implications for energy evaluations. Chem Eur J 2007, 13:7731-7744.
    • (2007) Chem Eur J , vol.13 , pp. 7731-7744
    • Wodrich, M.D.1    Wannere, C.S.2    Mo, Y.3    Jarowski, P.D.4    Houk, K.N.5    Schleyer, P.6
  • 102
    • 28044451321 scopus 로고    scopus 로고
    • Progressive systematic underestimation of reaction energies by the B3LYP model as the number of C-C bonds increases: why organic chemists should use multiple DFT models for calculations involving polycarbon hydrocarbons
    • Check CE, Gilbert TM. Progressive systematic underestimation of reaction energies by the B3LYP model as the number of C-C bonds increases: why organic chemists should use multiple DFT models for calculations involving polycarbon hydrocarbons. J Org Chem 2005, 70:9828-9834.
    • (2005) J Org Chem , vol.70 , pp. 9828-9834
    • Check, C.E.1    Gilbert, T.M.2
  • 103
    • 33748591851 scopus 로고    scopus 로고
    • Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals
    • Wodrich MD, Corminbouef C, Schleyer PvR. Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals. Org Lett 2006, 8:3631-3634.
    • (2006) Org Lett , vol.8 , pp. 3631-3634
    • Wodrich, M.D.1    Corminbouef, C.2    Schleyer, P.3
  • 104
    • 33748588933 scopus 로고    scopus 로고
    • Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences
    • Schreiner PR, Fokin AA, Pascal Jr. RA, De Mejere A. Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences. Org Lett 2006, 8:3635-3638.
    • (2006) Org Lett , vol.8 , pp. 3635-3638
    • Schreiner, P.R.1    Fokin, A.A.2    Pascal Jr., R.A.3    De Mejere, A.4
  • 105
    • 33746307900 scopus 로고    scopus 로고
    • Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory
    • Grimme S. Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory. Angew Chem Int Ed 2006, 45:4460-4464.
    • (2006) Angew Chem Int Ed , vol.45 , pp. 4460-4464
    • Grimme, S.1
  • 106
    • 33846304239 scopus 로고    scopus 로고
    • A density functional that accounts for medium-range correlation energies in organic chemistry
    • Zhao Y, Truhlar DG. A density functional that accounts for medium-range correlation energies in organic chemistry. Org Lett 2006, 8:5753-5755.
    • (2006) Org Lett , vol.8 , pp. 5753-5755
    • Zhao, Y.1    Truhlar, D.G.2
  • 107
    • 35548929060 scopus 로고    scopus 로고
    • Computing reliable energetics for conjugate addition reactions
    • Rokob TA, Hamza A, Pápai I. Computing reliable energetics for conjugate addition reactions. Org Lett 2007, 9:4279-4282.
    • (2007) Org Lett , vol.9 , pp. 4279-4282
    • Rokob, T.A.1    Hamza, A.2    Pápai, I.3
  • 108
    • 34447279649 scopus 로고    scopus 로고
    • Relative energy computations with approximate density functional theory-a caveat!
    • Schreiner PR. Relative energy computations with approximate density functional theory-a caveat! Angew Chem Int Ed 2007, 46:4217-4219.
    • (2007) Angew Chem Int Ed , vol.46 , pp. 4217-4219
    • Schreiner, P.R.1
  • 109
    • 40549127108 scopus 로고    scopus 로고
    • Density functionals with broad applicability in chemistry
    • Zhao Y, Truhlar DG. Density functionals with broad applicability in chemistry. Acc Chem Res 2008, 41:157-167.
    • (2008) Acc Chem Res , vol.41 , pp. 157-167
    • Zhao, Y.1    Truhlar, D.G.2
  • 110
    • 43649108963 scopus 로고    scopus 로고
    • Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost
    • Schwabe T, Grimme S. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost. Acc Chem Res 2008, 41:569-579.
    • (2008) Acc Chem Res , vol.41 , pp. 569-579
    • Schwabe, T.1    Grimme, S.2
  • 111
    • 57049167560 scopus 로고    scopus 로고
    • Empirical corrections to density functional theory highlight the importance of nonbonded intramolecular interactions in alkanes
    • Wodrich MD, Jana DF, Schleyer PvR, Corminbouef C. Empirical corrections to density functional theory highlight the importance of nonbonded intramolecular interactions in alkanes. J Phys Chem A 2008, 112:11495-11500.
    • (2008) J Phys Chem A , vol.112 , pp. 11495-11500
    • Wodrich, M.D.1    Jana, D.F.2    Schleyer, P.3    Corminbouef, C.4
  • 112
    • 33644554123 scopus 로고    scopus 로고
    • Protonated 2-methyl-1,2-epoxypropane: a challenging problem for density functional theory
    • Carlier PR, Deora N, Crawford TD. Protonated 2-methyl-1, 2-epoxypropane: a challenging problem for density functional theory. J Org Chem 2006, 71:1592-1597.
    • (2006) J Org Chem , vol.71 , pp. 1592-1597
    • Carlier, P.R.1    Deora, N.2    Crawford, T.D.3
  • 114
    • 28044441586 scopus 로고    scopus 로고
    • Static and dynamic stereochemistry of the conformational atropisomers of tetra(o-tolyl)benzene
    • Lunazzi L, Mazzanti A, Minzoni M. Static and dynamic stereochemistry of the conformational atropisomers of tetra(o-tolyl)benzene. J Org Chem 2005, 70:10062-10066.
    • (2005) J Org Chem , vol.70 , pp. 10062-10066
    • Lunazzi, L.1    Mazzanti, A.2    Minzoni, M.3
  • 116
    • 34447319097 scopus 로고    scopus 로고
    • Correct values of the rotation barriers of 1,8-ditolylanthracenes
    • Lunazzi L, Mancinelli M, Mazzanti A. Correct values of the rotation barriers of 1, 8-ditolylanthracenes. J Org Chem 2007, 72:5391-5394.
    • (2007) J Org Chem , vol.72 , pp. 5391-5394
    • Lunazzi, L.1    Mancinelli, M.2    Mazzanti, A.3
  • 117
    • 37549050571 scopus 로고    scopus 로고
    • Unprecedented detection of enantiomerization π-barriers due to restricted aryl torsion: case of 1,8-di-arylbiphenylenes
    • Lunazzi L, Mancinelli M, Mazzanti A. Unprecedented detection of enantiomerization π-barriers due to restricted aryl torsion: case of 1, 8-di-arylbiphenylenes. J Org Chem 2007, 72:10045-10050.
    • (2007) J Org Chem , vol.72 , pp. 10045-10050
    • Lunazzi, L.1    Mancinelli, M.2    Mazzanti, A.3
  • 118
    • 23744481638 scopus 로고    scopus 로고
    • Stereodynamics of 1,3,5-tris(trifluoro-methylsulfonyl)-1,3,5-triazinane: experimental and theoretical analysis
    • Shainyan BA, Meshcheryakov VI, Albanova AI, Sigalov MV. Stereodynamics of 1, 3, 5-tris(trifluoro-methylsulfonyl)-1, 3, 5-triazinane: experimental and theoretical analysis. Tetrahedron Lett 2005, 46:6199-6201.
    • (2005) Tetrahedron Lett , vol.46 , pp. 6199-6201
    • Shainyan, B.A.1    Meshcheryakov, V.I.2    Albanova, A.I.3    Sigalov, M.V.4
  • 119
    • 33749123457 scopus 로고    scopus 로고
    • Stereodynamics of 1-(methylsulfonyl)-3,5-bis(trifluoromethylsulfonyl)-1,3,5-triazinane: experimental and theoretical analysis
    • Shainyan BA, Ushakov IA, Koch A, Kleinpeter E. Stereodynamics of 1-(methylsulfonyl)-3, 5-bis(trifluoromethylsulfonyl)-1, 3, 5-triazinane: experimental and theoretical analysis. J Org Chem 2006, 71:7638-7642.
    • (2006) J Org Chem , vol.71 , pp. 7638-7642
    • Shainyan, B.A.1    Ushakov, I.A.2    Koch, A.3    Kleinpeter, E.4
  • 120
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke AD. Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 1993, 98:5648-5652.
    • (1993) J Chem Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 121
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 1988, 37:785-789.
    • (1988) Phys Rev B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 122
    • 33751157732 scopus 로고
    • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    • Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J Phys Chem 1994, 98:11623-11627.
    • (1994) J Phys Chem , vol.98 , pp. 11623-11627
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 124
    • 80052256129 scopus 로고    scopus 로고
    • Density functional theory study of conformation-dependent properties of neutral and radical cationic l-tyrosine and l-tryptophan
    • Baek KY, Fujimura Y, Hayashi M, Lin SH, Kim SK. Density functional theory study of conformation-dependent properties of neutral and radical cationic l-tyrosine and l-tryptophan. J Phys Chem A 2011, 115:9658-9668.
    • (2011) J Phys Chem A , vol.115 , pp. 9658-9668
    • Baek, K.Y.1    Fujimura, Y.2    Hayashi, M.3    Lin, S.H.4    Kim, S.K.5
  • 125
    • 69549109760 scopus 로고    scopus 로고
    • Conformational analysis of thioether musks using density functional theory
    • Setzer WN. Conformational analysis of thioether musks using density functional theory. Int J Mol Sci 2009, 10:3488-3501.
    • (2009) Int J Mol Sci , vol.10 , pp. 3488-3501
    • Setzer, W.N.1
  • 126
    • 72449189196 scopus 로고    scopus 로고
    • Dispersion interactions in density-functional theory
    • Johnson ER, Mackie ID, DiLabio GA. Dispersion interactions in density-functional theory. J Phys Org Chem 2009, 12:1127-1135.
    • (2009) J Phys Org Chem , vol.12 , pp. 1127-1135
    • Johnson, E.R.1    Mackie, I.D.2    DiLabio, G.A.3
  • 127
    • 55949104039 scopus 로고    scopus 로고
    • Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections
    • Mackie ID, DiLabio GA. Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections. J Phys Chem A 2008, 112:10968-10976.
    • (2008) J Phys Chem A , vol.112 , pp. 10968-10976
    • Mackie, I.D.1    DiLabio, G.A.2
  • 128
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 2006, 27:1787-1799.
    • (2006) J Comput Chem , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 129
    • 31144454180 scopus 로고    scopus 로고
    • Semiempirical hybrid density functional with perturbative second-order correlation
    • Grimme S. Semiempirical hybrid density functional with perturbative second-order correlation. J Chem Phys 2006, 124:034108.
    • (2006) J Chem Phys , vol.124 , pp. 034108
    • Grimme, S.1
  • 130
    • 34848916065 scopus 로고    scopus 로고
    • Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
    • Schwabe T, Grimme S. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability. Phys Chem Chem Phys 2007, 9:3397-3406.
    • (2007) Phys Chem Chem Phys , vol.9 , pp. 3397-3406
    • Schwabe, T.1    Grimme, S.2
  • 131
    • 76149119815 scopus 로고    scopus 로고
    • Experimental and theoretical conformational analysis of 5-benzylimidazolidin-4-one derivatives-a 'playground' for studying dispersion interactions and a 'windshield-wiper' effect in organocatalysis
    • Seebach D, Grošelj U, Schweizer WB, Grimme S, Mück-Lichtenfeld C. Experimental and theoretical conformational analysis of 5-benzylimidazolidin-4-one derivatives-a 'playground' for studying dispersion interactions and a 'windshield-wiper' effect in organocatalysis. Helv Chim Acta 2010, 93:1-16.
    • (2010) Helv Chim Acta , vol.93 , pp. 1-16
    • Seebach, D.1    Grošelj, U.2    Schweizer, W.B.3    Grimme, S.4    Mück-Lichtenfeld, C.5
  • 132
    • 70349232323 scopus 로고    scopus 로고
    • Application of dispersion-corrected density functional theory
    • Nilsson Lill SO. Application of dispersion-corrected density functional theory. J Phys Chem A 2009, 113:10321-10326.
    • (2009) J Phys Chem A , vol.113 , pp. 10321-10326
    • Nilsson Lill, S.O.1
  • 133
    • 77956290068 scopus 로고    scopus 로고
    • Evaluation of dispersion-corrected density functional theory (B3LYP-DCP) for compounds of biochemical interest
    • Nilsson Lill SO. Evaluation of dispersion-corrected density functional theory (B3LYP-DCP) for compounds of biochemical interest. J Mol Graph Model 2010:178-187.
    • (2010) J Mol Graph Model , pp. 178-187
    • Nilsson Lill, S.O.1
  • 134
    • 72549086185 scopus 로고    scopus 로고
    • Topically resolved intramolecular CH-π interactions in phenylalanine derivatives
    • Jennings WB, McCarthy NJP, Kelly P, Malone JF. Topically resolved intramolecular CH-π interactions in phenylalanine derivatives. Org Biomol Chem 2009, 7:5156-5162.
    • (2009) Org Biomol Chem , vol.7 , pp. 5156-5162
    • Jennings, W.B.1    McCarthy, N.J.P.2    Kelly, P.3    Malone, J.F.4
  • 135
    • 0033601062 scopus 로고    scopus 로고
    • Conformations of [10]annulene: more bad news for density functional theory and second-order perturbation theory
    • King RA, Crawford TD, Stanton JF, Schaefer, III HF. Conformations of [10]annulene: more bad news for density functional theory and second-order perturbation theory. J Am Chem Soc 1999, 121:10788-10793.
    • (1999) J Am Chem Soc , vol.121 , pp. 10788-10793
    • King, R.A.1    Crawford, T.D.2    Stanton, J.F.3    Schaefer III, H.F.4
  • 136
    • 64149096640 scopus 로고    scopus 로고
    • Steric effects which determine the conformational preferences and stereodynamic processes of aryl fluorenyl ketones
    • Casarini D, Lunazzi L, Mazzanti A. Steric effects which determine the conformational preferences and stereodynamic processes of aryl fluorenyl ketones. Org Biomol Chem 2009, 7:1619-1626.
    • (2009) Org Biomol Chem , vol.7 , pp. 1619-1626
    • Casarini, D.1    Lunazzi, L.2    Mazzanti, A.3
  • 138
    • 0004244395 scopus 로고    scopus 로고
    • New York: Wiley Interscience;, ISBN 0-471-33368-9.
    • Young D. Computational Chemistry. New York: Wiley Interscience; 2001, 147-158. ISBN 0-471-33368-9.
    • (2001) Computational Chemistry , pp. 147-158
    • Young, D.1
  • 139
    • 85005693478 scopus 로고
    • Combining synchronous transit and quasi-Newton methods for finding transition states
    • Peng C, Schlegel HB. Combining synchronous transit and quasi-Newton methods for finding transition states. Israel J Chem 1993, 33:449-454.
    • (1993) Israel J Chem , vol.33 , pp. 449-454
    • Peng, C.1    Schlegel, H.B.2
  • 140
    • 2442481958 scopus 로고    scopus 로고
    • Using redundant internal coordinates to optimize equilibrium geometries and transition states
    • Peng C, Ayala PY, Schlegel HB, Frisch MJ. Using redundant internal coordinates to optimize equilibrium geometries and transition states. J Comput Chem 1996, 17:49-56.
    • (1996) J Comput Chem , vol.17 , pp. 49-56
    • Peng, C.1    Ayala, P.Y.2    Schlegel, H.B.3    Frisch, M.J.4
  • 141
    • 33751044609 scopus 로고
    • The path of chemical-reactions-the IRC approach
    • Fukui K. The path of chemical-reactions-the IRC approach. Acc Chem Res 1981, 14:363-368.
    • (1981) Acc Chem Res , vol.14 , pp. 363-368
    • Fukui, K.1
  • 143
    • 22244434936 scopus 로고    scopus 로고
    • Stereolabile chiral compounds: analysis by dynamic chromatography and stopped-flow methods
    • Wolf C. Stereolabile chiral compounds: analysis by dynamic chromatography and stopped-flow methods. Chem Soc Rev 2005, 34:595-608.
    • (2005) Chem Soc Rev , vol.34 , pp. 595-608
    • Wolf, C.1
  • 144
    • 33746408979 scopus 로고    scopus 로고
    • Dynamic HPLC on chiral stationary phases: a powerful tool for the investigation of stereomutation processes
    • D'Acquarica I, Gasparrini F, Pierini M, Villani C, Zappia G. Dynamic HPLC on chiral stationary phases: a powerful tool for the investigation of stereomutation processes. J Sep Sci 2006, 29:1508-1516.
    • (2006) J Sep Sci , vol.29 , pp. 1508-1516
    • D'Acquarica, I.1    Gasparrini, F.2    Pierini, M.3    Villani, C.4    Zappia, G.5
  • 145
    • 33947470392 scopus 로고
    • Neighboring carbon and hydrogen. XIX. t-butylcyclohexyl derivatives. Quantitative conformational analysis
    • Winstein S, Holness NJ. Neighboring carbon and hydrogen. XIX. t-butylcyclohexyl derivatives. Quantitative conformational analysis. J Am Chem Soc 1955, 77:5562-5578.
    • (1955) J Am Chem Soc , vol.77 , pp. 5562-5578
    • Winstein, S.1    Holness, N.J.2
  • 146
    • 84983035404 scopus 로고
    • Treatment of steric effects
    • Gallo R. Treatment of steric effects. Progr Phys Org Chem 1983, 14:115-163.
    • (1983) Progr Phys Org Chem , vol.14 , pp. 115-163
    • Gallo, R.1
  • 147
    • 37049081687 scopus 로고
    • Molecular mechanics and molecular shape. Part 4. Size, shape, and steric parameters
    • Meyer AY. Molecular mechanics and molecular shape. Part 4. Size, shape, and steric parameters. J Chem Soc Perkin Trans 2 1986:1567-1572.
    • (1986) J Chem Soc Perkin Trans 2 , pp. 1567-1572
    • Meyer, A.Y.1
  • 148
    • 0040129305 scopus 로고
    • A new method for evaluating the steric hindrance by substituent
    • Komatsuzaki T, Sakakibara K, Hirota M. A new method for evaluating the steric hindrance by substituent. Tetrahedron Lett 1989, 30:3309-3312.
    • (1989) Tetrahedron Lett , vol.30 , pp. 3309-3312
    • Komatsuzaki, T.1    Sakakibara, K.2    Hirota, M.3
  • 149
    • 0038880447 scopus 로고
    • s. Sophistication of calculation and correlation with the kinetic data of several reactions
    • s. Sophistication of calculation and correlation with the kinetic data of several reactions. Chem Lett 1990, 19:1913-1916.
    • (1990) Chem Lett , vol.19 , pp. 1913-1916
    • Komatsuzaki, T.1    Sakakibara, K.2    Hirota, M.3
  • 150
    • 84985510261 scopus 로고
    • f parameters-a measure of the front strain of alkylgroups
    • f parameters-a measure of the front strain of alkylgroups. Angew Chem Int Ed 1978, 17:593-595.
    • (1978) Angew Chem Int Ed , vol.17 , pp. 593-595
    • Beckhaus, H.D.1
  • 151
    • 33746324568 scopus 로고    scopus 로고
    • Rotation in biphenyls with a single ortho-substituent
    • Lunazzi L, Mazzanti A, Minzoni M, Anderson JE. Rotation in biphenyls with a single ortho-substituent. J Org Chem 2006, 71:5474-5481.
    • (2006) J Org Chem , vol.71 , pp. 5474-5481
    • Lunazzi, L.1    Mazzanti, A.2    Minzoni, M.3    Anderson, J.E.4
  • 152
    • 33845547585 scopus 로고    scopus 로고
    • Unexpected stereodynamic consequences of the restricted rotations in ortho-acyl- and ortho-vinyl biphenyls
    • Lunazzi L, Mazzanti A, Minzoni M. Unexpected stereodynamic consequences of the restricted rotations in ortho-acyl- and ortho-vinyl biphenyls. J Org Chem 2006, 71:9297-9301.
    • (2006) J Org Chem , vol.71 , pp. 9297-9301
    • Lunazzi, L.1    Mazzanti, A.2    Minzoni, M.3
  • 154
    • 77955453378 scopus 로고    scopus 로고
    • The torsional barrier of 2-hydroxy and 2-fluorobiphenyl: small but measurable
    • Mazzanti A, Lunazzi L, Ruzziconi R, Spizzichino S, Schlosser M. The torsional barrier of 2-hydroxy and 2-fluorobiphenyl: small but measurable. Chem Eur J 2010, 16:9186-9192.
    • (2010) Chem Eur J , vol.16 , pp. 9186-9192
    • Mazzanti, A.1    Lunazzi, L.2    Ruzziconi, R.3    Spizzichino, S.4    Schlosser, M.5
  • 155
    • 77956464552 scopus 로고    scopus 로고
    • The biphenyl-monitored effective size of unsaturated functional or fluorinated ortho substituent
    • Mazzanti A, Lunazzi L, Ruzziconi R, Spizzichino S, Schlosser M. The biphenyl-monitored effective size of unsaturated functional or fluorinated ortho substituent. Org Biomol Chem 2010, 8:4463-4471.
    • (2010) Org Biomol Chem , vol.8 , pp. 4463-4471
    • Mazzanti, A.1    Lunazzi, L.2    Ruzziconi, R.3    Spizzichino, S.4    Schlosser, M.5
  • 156
    • 84857215307 scopus 로고    scopus 로고
    • Rotational barriers of biphenyls having heavy heteroatoms as ortho-Substituents: experimental and theoretical determination of steric effects
    • in press. doi:10.1039./c1ob06688a
    • Mazzanti A, Lunazzi L, Ruzziconi R, Schlosser M. Rotational barriers of biphenyls having heavy heteroatoms as ortho-Substituents: experimental and theoretical determination of steric effects. Org Biomol Chem., in press. doi:10.1039./c1ob06688a.
    • Org Biomol Chem.
    • Mazzanti, A.1    Lunazzi, L.2    Ruzziconi, R.3    Schlosser, M.4
  • 157
    • 34547555030 scopus 로고    scopus 로고
    • Assessing a new nonempirical density functional: Difficulties in treating π-conjugation effects
    • Sancho-Garcia JC. Assessing a new nonempirical density functional: Difficulties in treating π-conjugation effects. J Chem Phys 2006, 124: 124112/1-124112/10.
    • (2006) J Chem Phys , vol.124
    • Sancho-Garcia, J.C.1
  • 158
    • 77949389582 scopus 로고    scopus 로고
    • Probing substituent effects in aryl-aryl interactions using stereoselective Diels-Alder cycloadditions
    • Wheeler SE, McNeil AJ, Müller P, Swager TM, Houk KN. Probing substituent effects in aryl-aryl interactions using stereoselective Diels-Alder cycloadditions. J Am Chem Soc 2010, 132:3304-3311.
    • (2010) J Am Chem Soc , vol.132 , pp. 3304-3311
    • Wheeler, S.E.1    McNeil, A.J.2    Müller, P.3    Swager, T.M.4    Houk, K.N.5
  • 159
    • 0030570305 scopus 로고    scopus 로고
    • Vibrational frequency prediction using density functional theory
    • Wong MW. Vibrational frequency prediction using density functional theory. Chem Phys Lett 1996, 256:391-399.
    • (1996) Chem Phys Lett , vol.256 , pp. 391-399
    • Wong, M.W.1
  • 160
    • 42649114077 scopus 로고    scopus 로고
    • Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods
    • Levi C, Martin JML, Bar I. Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods. J Comput Chem 2008, 29:1268-1276.
    • (2008) J Comput Chem , vol.29 , pp. 1268-1276
    • Levi, C.1    Martin, J.M.L.2    Bar, I.3
  • 161
    • 36949063857 scopus 로고
    • Determination of the absolute configuration of optically active compounds by means of X-rays
    • Peerdeman AF, van Bommel AJ, Bijvoet JM. Determination of the absolute configuration of optically active compounds by means of X-rays. Nature 1951, 168:271-271.
    • (1951) Nature , vol.168 , pp. 271-271
    • Peerdeman, A.F.1    van Bommel, A.J.2    Bijvoet, J.M.3
  • 162
    • 43249092579 scopus 로고    scopus 로고
    • The use of X-ray crystallography to determine absolute configuration
    • Flack HD, Bernardinelli G. The use of X-ray crystallography to determine absolute configuration. Chirality 2008, 20:681-690.
    • (2008) Chirality , vol.20 , pp. 681-690
    • Flack, H.D.1    Bernardinelli, G.2
  • 165
    • 0000074580 scopus 로고
    • Theory of vibrational circular dichroism
    • Stephens PJ. Theory of vibrational circular dichroism. J Phys Chem 1985, 89:748-752.
    • (1985) J Phys Chem , vol.89 , pp. 748-752
    • Stephens, P.J.1
  • 166
    • 0006206694 scopus 로고
    • Gauge dependence of vibrational magnetic dipole transition moments and rotational strengths
    • Stephens PJ. Gauge dependence of vibrational magnetic dipole transition moments and rotational strengths. J Phys Chem 1987, 91:1712-1715.
    • (1987) J Phys Chem , vol.91 , pp. 1712-1715
    • Stephens, P.J.1
  • 167
    • 0012597289 scopus 로고
    • Density-functional theory for time-dependent systems
    • Runge E, Gross EKU. Density-functional theory for time-dependent systems. Phys Rev Lett 1984, 52:997-1000.
    • (1984) Phys Rev Lett , vol.52 , pp. 997-1000
    • Runge, E.1    Gross, E.K.U.2
  • 168
    • 66449100339 scopus 로고    scopus 로고
    • The assignment of absolute stereostructures through quantum chemical circular dichroism calculations
    • Bringmann G, Bruhn T, Maksimenka K, Hemberger Y. The assignment of absolute stereostructures through quantum chemical circular dichroism calculations. Eur J Org Chem 2009:2717-2727.
    • (2009) Eur J Org Chem , pp. 2717-2727
    • Bringmann, G.1    Bruhn, T.2    Maksimenka, K.3    Hemberger, Y.4
  • 169
    • 0037431283 scopus 로고    scopus 로고
    • Systematic investigation of modern quantum chemical methods to predict electronic circular dichroism spectra
    • Grimme S, Diedrich C. Systematic investigation of modern quantum chemical methods to predict electronic circular dichroism spectra. J Phys Chem A 2003, 107:2524-2539.
    • (2003) J Phys Chem A , vol.107 , pp. 2524-2539
    • Grimme, S.1    Diedrich, C.2
  • 170
    • 37249073463 scopus 로고    scopus 로고
    • The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra
    • Crawford TD, Tam MC, Abrams ML. The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra. J Chem Phys A 2007, 111:12057-12068.
    • (2007) J Chem Phys A , vol.111 , pp. 12057-12068
    • Crawford, T.D.1    Tam, M.C.2    Abrams, M.L.3
  • 171
    • 77952999373 scopus 로고    scopus 로고
    • Determination of the absolute configurations at stereogenic centers in the presence of axial chirality
    • Polavarapu PL, Jeirath N, Kurtan T, Pescitelli G, Krohn K. Determination of the absolute configurations at stereogenic centers in the presence of axial chirality. Chirality 2010, 21:E202-E207.
    • (2010) Chirality , vol.21
    • Polavarapu, P.L.1    Jeirath, N.2    Kurtan, T.3    Pescitelli, G.4    Krohn, K.5
  • 172
    • 43249126993 scopus 로고    scopus 로고
    • Thematic issue on determination of absolute configuration
    • Allenmark S, Gawronski J, Berova N. Thematic issue on determination of absolute configuration. Chirality 2008, 20:605-759.
    • (2008) Chirality , vol.20 , pp. 605-759
    • Allenmark, S.1    Gawronski, J.2    Berova, N.3
  • 173
    • 80052781363 scopus 로고    scopus 로고
    • Special issue "advances in chiroptical methods"
    • Polavarapu PL, Nafie LA, Berova N. Special issue "advances in chiroptical methods". Chirality 2009, 29:E1-E312.
    • (2009) Chirality , vol.29
    • Polavarapu, P.L.1    Nafie, L.A.2    Berova, N.3
  • 174
    • 34250817103 scopus 로고
    • A new mixing of Hartree-Fock and local density-functional theories
    • Becke AD. A new mixing of Hartree-Fock and local density-functional theories. J Chem Phys 1993, 98:1372-1377.
    • (1993) J Chem Phys , vol.98 , pp. 1372-1377
    • Becke, A.D.1
  • 175
    • 3142771297 scopus 로고    scopus 로고
    • A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
    • Yanai T, Tew D, Handy N. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 2004, 393:51-57.
    • (2004) Chem Phys Lett , vol.393 , pp. 51-57
    • Yanai, T.1    Tew, D.2    Handy, N.3
  • 176
    • 77954645916 scopus 로고    scopus 로고
    • Structure and absolute configuration of toxic polyketide pigments from the fruiting bodies of the fungus Cortinarius rufo-olivaceus
    • Gao JM, Qin JC, Pescitelli G, Di Pietro S, Ma YT, Zhang AL. Structure and absolute configuration of toxic polyketide pigments from the fruiting bodies of the fungus Cortinarius rufo-olivaceus. Org Biomol Chem 2010, 8:3543-3551.
    • (2010) Org Biomol Chem , vol.8 , pp. 3543-3551
    • Gao, J.M.1    Qin, J.C.2    Pescitelli, G.3    Di Pietro, S.4    Ma, Y.T.5    Zhang, A.L.6
  • 177
    • 79955443470 scopus 로고    scopus 로고
    • An easy entry to optically active spiroindolinones: chiral brønsted acid-catalysed Pictet-Spengler reactions of isatins
    • Duce S, Pesciaioli F, Gramigna L, Bernardi L, Mazzanti A, Ricci A, Bartoli G, Bencivenni G. An easy entry to optically active spiroindolinones: chiral brønsted acid-catalysed Pictet-Spengler reactions of isatins. Adv Synth Cat 2011, 353:860-864.
    • (2011) Adv Synth Cat , vol.353 , pp. 860-864
    • Duce, S.1    Pesciaioli, F.2    Gramigna, L.3    Bernardi, L.4    Mazzanti, A.5    Ricci, A.6    Bartoli, G.7    Bencivenni, G.8
  • 178
    • 60549097752 scopus 로고    scopus 로고
    • Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory
    • Goerigk L, Grimme S. Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory. J Chem Phys A 2009, 113:767-776.
    • (2009) J Chem Phys A , vol.113 , pp. 767-776
    • Goerigk, L.1    Grimme, S.2
  • 179
    • 66749135884 scopus 로고    scopus 로고
    • Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
    • Goerigk L, Moellmann J, Grimme S. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals. Phys Chem Chem Phys 2009, 11:4611-4620.
    • (2009) Phys Chem Chem Phys , vol.11 , pp. 4611-4620
    • Goerigk, L.1    Moellmann, J.2    Grimme, S.3
  • 180
    • 77954314995 scopus 로고    scopus 로고
    • Structure and atropisomerisation of new diastereomeric gossypol Schiff bases with (R)-(+)-2-amino-3-benzyloxy-1-propanol studied by NMR, ECD and DFT methods
    • Przybylski P, Kwit M, Pyta K, Pankiewicza R, Schroeder G, Gawroński J, Brzezinski B. Structure and atropisomerisation of new diastereomeric gossypol Schiff bases with (R)-(+)-2-amino-3-benzyloxy-1-propanol studied by NMR, ECD and DFT methods. Tetrahedron Asymm 2010, 21:973-981.
    • (2010) Tetrahedron Asymm , vol.21 , pp. 973-981
    • Przybylski, P.1    Kwit, M.2    Pyta, K.3    Pankiewicza, R.4    Schroeder, G.5    Gawroński, J.6    Brzezinski, B.7
  • 182
    • 39849094761 scopus 로고    scopus 로고
    • Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules
    • Crawford TD, Stephens PJ. Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules. J Phys Chem A 2008, 112:1339-1345.
    • (2008) J Phys Chem A , vol.112 , pp. 1339-1345
    • Crawford, T.D.1    Stephens, P.J.2
  • 183
    • 33746925274 scopus 로고    scopus 로고
    • Determination of absolute configuration using density functional theory calculations of optical rotation and electronic circular dichroism: chiral alkenes
    • McCann DM, Stephens PJ. Determination of absolute configuration using density functional theory calculations of optical rotation and electronic circular dichroism: chiral alkenes. J Org Chem 2006, 71:6074-6098.
    • (2006) J Org Chem , vol.71 , pp. 6074-6098
    • McCann, D.M.1    Stephens, P.J.2
  • 184
    • 10044250162 scopus 로고    scopus 로고
    • Determination of absolute configuration using density functional theory calculation of optical rotation: chiral alkanes
    • McCann DM, Stephens PJ, Cheeseman JR. Determination of absolute configuration using density functional theory calculation of optical rotation: chiral alkanes. J Org Chem 2004, 69:8709-8717.
    • (2004) J Org Chem , vol.69 , pp. 8709-8717
    • McCann, D.M.1    Stephens, P.J.2    Cheeseman, J.R.3
  • 185
  • 186
    • 4143095330 scopus 로고
    • Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
    • Kendall RA, Dunning TH, Harrison RJ. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J Chem Phys 1992, 96:6796-6806.
    • (1992) J Chem Phys , vol.96 , pp. 6796-6806
    • Kendall, R.A.1    Dunning, T.H.2    Harrison, R.J.3
  • 187
    • 84962381218 scopus 로고    scopus 로고
    • Continuous surface charge polarizable continuum models of solvation. I. General formalism
    • Scalmani G, Frisch MJ. Continuous surface charge polarizable continuum models of solvation. I. General formalism. J Chem Phys 2010, 132:114110-114124.
    • (2010) J Chem Phys , vol.132 , pp. 114110-114124
    • Scalmani, G.1    Frisch, M.J.2
  • 188
    • 84961980743 scopus 로고
    • COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
    • Klamt A, Schüürmann G. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc Perkin Trans 2 1993:799-805.
    • (1993) J Chem Soc Perkin Trans 2 , pp. 799-805
    • Klamt, A.1    Schüürmann, G.2
  • 189
    • 34548787765 scopus 로고    scopus 로고
    • A combined experimental and theoretical study on the conformation of multiarmed chiral aryl ethers
    • Mori T, Grimme S, Inoue Y. A combined experimental and theoretical study on the conformation of multiarmed chiral aryl ethers. J Org Chem 2007, 72:6998-7010.
    • (2007) J Org Chem , vol.72 , pp. 6998-7010
    • Mori, T.1    Grimme, S.2    Inoue, Y.3
  • 190
    • 77954103108 scopus 로고    scopus 로고
    • Absolute configuration through the DFT simulation of the optical rotation. Importance of the correct selection of the input geometry: a caveat
    • Mazzeo G, Giorgio E, Zanasi R, Berova N, Rosini C. Absolute configuration through the DFT simulation of the optical rotation. Importance of the correct selection of the input geometry: a caveat. J Org Chem 2010, 75:4600-4603.
    • (2010) J Org Chem , vol.75 , pp. 4600-4603
    • Mazzeo, G.1    Giorgio, E.2    Zanasi, R.3    Berova, N.4    Rosini, C.5
  • 191
    • 18744367658 scopus 로고    scopus 로고
    • Determination of absolute configurations of chiral molecules using ab initio time-dependent density functional theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations
    • Stephens PJ, McCann DM, Cheeseman JR, Frisch MJ. Determination of absolute configurations of chiral molecules using ab initio time-dependent density functional theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations? Chirality 2005, 17:S52-S64.
    • (2005) Chirality , vol.17
    • Stephens, P.J.1    McCann, D.M.2    Cheeseman, J.R.3    Frisch, M.J.4
  • 192
    • 60849107602 scopus 로고    scopus 로고
    • Conformation and absolute configuration of 2-naphthylalkylsulfoxides by combined use of dynamic NMR, ECD spectroscopy, DFT computations and X-ray diffraction
    • Casarini D, Lunazzi L, Mancinelli M, Mazzanti A, Scafato P. Conformation and absolute configuration of 2-naphthylalkylsulfoxides by combined use of dynamic NMR, ECD spectroscopy, DFT computations and X-ray diffraction. Chirality 2009, 21:16-23.
    • (2009) Chirality , vol.21 , pp. 16-23
    • Casarini, D.1    Lunazzi, L.2    Mancinelli, M.3    Mazzanti, A.4    Scafato, P.5
  • 193
    • 79958136375 scopus 로고    scopus 로고
    • A single chiroptical spectroscopic method may not be able to establish the absolute configurations of diastereomers: dimethylesters of hibiscus and garcinia acids
    • Polavarapu PL, Donahue EA, Shanmugam G, Scalmani G, Hawkins EK, Rizzo C, Ibnusaud I, Thomas G, Habel D, Sebastian D. A single chiroptical spectroscopic method may not be able to establish the absolute configurations of diastereomers: dimethylesters of hibiscus and garcinia acids. J Phys Chem A 2011, 115:5665-5673.
    • (2011) J Phys Chem A , vol.115 , pp. 5665-5673
    • Polavarapu, P.L.1    Donahue, E.A.2    Shanmugam, G.3    Scalmani, G.4    Hawkins, E.K.5    Rizzo, C.6    Ibnusaud, I.7    Thomas, G.8    Habel, D.9    Sebastian, D.10
  • 194
    • 80051716582 scopus 로고    scopus 로고
    • Asymmetric organocatalytic cyclization and cycloaddition reactions
    • Moyano A, Rios R. Asymmetric organocatalytic cyclization and cycloaddition reactions. Chem Rev 2011, 111:4703-4832.
    • (2011) Chem Rev , vol.111 , pp. 4703-4832
    • Moyano, A.1    Rios, R.2
  • 195
    • 37349042884 scopus 로고    scopus 로고
    • How to make five contiguous stereocenters in one reaction: asymmetric organocatalytic synthesis of pentasubstituted cyclohexanes
    • Reyes E, Jiang H, Milelli A, Elsner P, Hazell RG, Jørgensen KA. How to make five contiguous stereocenters in one reaction: asymmetric organocatalytic synthesis of pentasubstituted cyclohexanes. Angew Chem Int Ed 2007, 48:9202-9205.
    • (2007) Angew Chem Int Ed , vol.48 , pp. 9202-9205
    • Reyes, E.1    Jiang, H.2    Milelli, A.3    Elsner, P.4    Hazell, R.G.5    Jørgensen, K.A.6
  • 196
    • 33745211429 scopus 로고    scopus 로고
    • Control of four stereocentres in a triple cascade organocatalytic reaction
    • Enders D, Hüttl MRM, Grondal C, Raabe G. Control of four stereocentres in a triple cascade organocatalytic reaction. Nature 2006, 441:861-863.
    • (2006) Nature , vol.441 , pp. 861-863
    • Enders, D.1    Hüttl, M.R.M.2    Grondal, C.3    Raabe, G.4
  • 197
    • 77950257271 scopus 로고    scopus 로고
    • Multiple-organocatalyst-promoted cascade reaction: a fast and efficient entry into fully substituted piperidines
    • Wang I, Yu D-F, Liu Y-Z, Wei H, Luo Y-C, Dixon DJ, Xu P-F. Multiple-organocatalyst-promoted cascade reaction: a fast and efficient entry into fully substituted piperidines. Chem Eur J 2010, 16:3922-3925.
    • (2010) Chem Eur J , vol.16 , pp. 3922-3925
    • Wang, I.1    Yu, D.-F.2    Liu, Y.-Z.3    Wei, H.4    Luo, Y.-C.5    Dixon, D.J.6    Xu, P.-F.7
  • 199
    • 84884429318 scopus 로고    scopus 로고
    • Vibrational optical activity in chiral analysis
    • Busch KW, Busch MA, eds. Amsterdam: Elsevier;, ISBN: 978-9-444-51669-5.
    • Nafie LA, Dukor RK. Vibrational optical activity in chiral analysis. In: Busch KW, Busch MA, eds. Chiral Analysis. Amsterdam: Elsevier; 2006, 505-544. ISBN: 978-9-444-51669-5.
    • (2006) Chiral Analysis , pp. 505-544
    • Nafie, L.A.1    Dukor, R.K.2
  • 200
    • 43249097508 scopus 로고    scopus 로고
    • The determination of the absolute configurations of chiral molecules using vibrational circular dichroism (VCD) spectroscopy
    • Stephens PJ, Devlin FJ, Pan JJ. The determination of the absolute configurations of chiral molecules using vibrational circular dichroism (VCD) spectroscopy. Chirality 2008, 20:643-663.
    • (2008) Chirality , vol.20 , pp. 643-663
    • Stephens, P.J.1    Devlin, F.J.2    Pan, J.J.3
  • 201
    • 0346499283 scopus 로고    scopus 로고
    • Direct observation of odd-even effect for chiral alkyl alcohols in solution using vibrational circular dichroism spectroscopy
    • Izumi H, Yamagami S, Futamura S, Nafie LA, Dukor RK. Direct observation of odd-even effect for chiral alkyl alcohols in solution using vibrational circular dichroism spectroscopy. J Am Chem Soc 2004, 126:194-198.
    • (2004) J Am Chem Soc , vol.126 , pp. 194-198
    • Izumi, H.1    Yamagami, S.2    Futamura, S.3    Nafie, L.A.4    Dukor, R.K.5
  • 202
    • 77952998441 scopus 로고    scopus 로고
    • Structural determination of molecular stereochemistry using VCD spectroscopy and a conformational code: absolute configuration and solution conformation of a chiral liquid pesticide, (R)-(+) Malathion
    • Izumi H, Ogata A, Nafie LE, Dukor RK. Structural determination of molecular stereochemistry using VCD spectroscopy and a conformational code: absolute configuration and solution conformation of a chiral liquid pesticide, (R)-(+) Malathion. Chirality 2009, 21:E172-E180.
    • (2009) Chirality , vol.21
    • Izumi, H.1    Ogata, A.2    Nafie, L.E.3    Dukor, R.K.4
  • 203
    • 64549114591 scopus 로고    scopus 로고
    • A revised conformational code for the exhaustive analysis of conformers with one-to-one correspondence between conformation and code: application to the VCD analysis of (S)-ibuprofen
    • Izumi H, Ogata A, Nafie LE, Dukor RK. A revised conformational code for the exhaustive analysis of conformers with one-to-one correspondence between conformation and code: application to the VCD analysis of (S)-ibuprofen. J Org Chem 2009, 74:1231-1236.
    • (2009) J Org Chem , vol.74 , pp. 1231-1236
    • Izumi, H.1    Ogata, A.2    Nafie, L.E.3    Dukor, R.K.4
  • 204
  • 205
    • 85013701907 scopus 로고    scopus 로고
    • Amsterdam: Elsevier. ISBN 978-0-444-51669-5.
    • Busch K, Busch M. Chiral Analysis. Amsterdam: Elsevier; 2006. ISBN 978-0-444-51669-5.
    • (2006) Chiral Analysis
    • Busch, K.1    Busch, M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.