메뉴 건너뛰기




Volumn 24, Issue 11, 2012, Pages 909-920

Molecular structure determination using chiroptical spectroscopy: Where we may go wrong?

Author keywords

chiral; circular dichroism; ECD; optical activity; ORD; VCD; vibrational; VROA

Indexed keywords

SOLVENT;

EID: 84867882094     PISSN: 08990042     EISSN: 1520636X     Source Type: Journal    
DOI: 10.1002/chir.22015     Document Type: Conference Paper
Times cited : (70)

References (103)
  • 2
    • 0003546549 scopus 로고    scopus 로고
    • Berova N. Nakanishi K. Woody R.W. editors. New York: John Wiley & Sons, Inc
    • Berova N, Nakanishi K, Woody RW, editors. Circular dichroism: principles and applications. New York: John Wiley & Sons, Inc.; 2000.
    • (2000) Circular Dichroism: Principles and Applications
  • 3
  • 4
    • 0001216493 scopus 로고
    • Vibrational circular dichroism of 2,2,2-trifluoro-1-phenylethanol
    • Nafie LA, Cheng JC, Stephens PJ,. Vibrational circular dichroism of 2,2,2-trifluoro-1-phenylethanol. J Am Chem Soc 1975; 97: 3842-3843.
    • (1975) J Am Chem Soc , vol.97 , pp. 3842-3843
    • Nafie, L.A.1    Cheng, J.C.2    Stephens, P.J.3
  • 5
    • 33947087531 scopus 로고
    • Raman scattering of circularly polarized light by optically active molecules
    • Barron LD, Bogaard MP, Buckingham AD,. Raman scattering of circularly polarized light by optically active molecules. J Am Chem Soc 1973; 95: 603-605.
    • (1973) J Am Chem Soc , vol.95 , pp. 603-605
    • Barron, L.D.1    Bogaard, M.P.2    Buckingham, A.D.3
  • 6
    • 84867885615 scopus 로고
    • Raman circular intensity differential spectroscopy of (-)-α-pinene and (+)-phenylethylamine
    • Hug W, Kint S, Bailey GF, Scherer JR,. Raman circular intensity differential spectroscopy of (-)-α-pinene and (+)-phenylethylamine. J Am Chem Soc 1975; 97: 5590-5598.
    • (1975) J Am Chem Soc , vol.97 , pp. 5590-5598
    • Hug, W.1    Kint, S.2    Bailey, G.F.3    Scherer, J.R.4
  • 7
    • 68349085607 scopus 로고    scopus 로고
    • Comparison of vibrational circular dichroism instruments: Development of a new dispersive VCD
    • Lakhani A, Malon P, Keiderling TA,. Comparison of vibrational circular dichroism instruments: development of a new dispersive VCD. Appl Spectrosc 2009; 63 (7): 775-785.
    • (2009) Appl Spectrosc , vol.63 , Issue.7 , pp. 775-785
    • Lakhani, A.1    Malon, P.2    Keiderling, T.A.3
  • 8
    • 0001350667 scopus 로고    scopus 로고
    • A novel high-throughput Raman spectrometer for polarization difference measurements
    • Hug W, Hangartner G,. A novel high-throughput Raman spectrometer for polarization difference measurements. J Raman Spectrosc 1999; 30 (9): 841-852.
    • (1999) J Raman Spectrosc , vol.30 , Issue.9 , pp. 841-852
    • Hug, W.1    Hangartner, G.2
  • 9
    • 77952840800 scopus 로고    scopus 로고
    • Computing chiroptical properties with first-principles theoretical methods: Background and illustrative examples
    • Autschbach J,. Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples. Chirality 2009; 21: E116-E152.
    • (2009) Chirality , vol.21
    • Autschbach, J.1
  • 10
    • 30344460106 scopus 로고    scopus 로고
    • The ab initio calculation of optical rotation and electronic circular dichroism
    • Pecul M, Ruud K,. The ab initio calculation of optical rotation and electronic circular dichroism. Adv Quantum Chem 2005; 50: 185-212.
    • (2005) Adv Quantum Chem , vol.50 , pp. 185-212
    • Pecul, M.1    Ruud, K.2
  • 11
    • 0030580848 scopus 로고    scopus 로고
    • Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
    • Cheeseman JR, Frisch MJ, Devlin FJ, Stephens PJ,. Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory. Chem Phys Lett 1996; 252: 211-220.
    • (1996) Chem Phys Lett , vol.252 , pp. 211-220
    • Cheeseman, J.R.1    Frisch, M.J.2    Devlin, F.J.3    Stephens, P.J.4
  • 12
    • 36549037091 scopus 로고    scopus 로고
    • An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra
    • Liegeois V, Ruud K, Champagne BJ,. An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra. J Chem Phys 2007; 127: 204105.
    • (2007) J Chem Phys , vol.127 , pp. 204105
    • Liegeois, V.1    Ruud, K.2    Champagne, B.J.3
  • 13
    • 43249110090 scopus 로고    scopus 로고
    • Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules?
    • Polavarapu PL,. Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules? Chirality 2008; 20 (5): 664-72.
    • (2008) Chirality , vol.20 , Issue.5 , pp. 664-672
    • Polavarapu, P.L.1
  • 15
    • 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
  • 16
    • 79960049243 scopus 로고    scopus 로고
    • Determination of absolute configuration of chiral molecules using vibrational optical activity: A review
    • He Y, Wang B, Dukor RK, Nafie LA,. Determination of absolute configuration of chiral molecules using vibrational optical activity: a review. Appl Spectrosc 2011; 5: 699-723.
    • (2011) Appl Spectrosc , vol.5 , pp. 699-723
    • He, Y.1    Wang, B.2    Dukor, R.K.3    Nafie, L.A.4
  • 18
    • 78649918714 scopus 로고    scopus 로고
    • Determination of absolute configuration of natural products: Theoretical calculation of electronic circular dichroism as a tool
    • Li X, Ferreira D, Ding Y,. Determination of absolute configuration of natural products: theoretical calculation of electronic circular dichroism as a tool. Curr Org Chem 2010; 14: 1678-1697.
    • (2010) Curr Org Chem , vol.14 , pp. 1678-1697
    • Li, X.1    Ferreira, D.2    Ding, Y.3
  • 19
    • 84855829723 scopus 로고    scopus 로고
    • Recent advances in wave function based methods of molecular property calculations
    • Helgaker T, Coriani S, Jorgensen P, Kristensen K, Olsen J, Ruud K,. Recent advances in wave function based methods of molecular property calculations. Chem Rev 2012; 112: 543-631.
    • (2012) Chem Rev , vol.112 , pp. 543-631
    • Helgaker, T.1    Coriani, S.2    Jorgensen, P.3    Kristensen, K.4    Olsen, J.5    Ruud, K.6
  • 20
    • 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
  • 21
    • 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 Phys Chem A 2009; 113: 767-776.
    • (2009) J Phys Chem A , vol.113 , pp. 767-776
    • Goerigk, L.1    Grimme, S.2
  • 22
    • 67649183444 scopus 로고    scopus 로고
    • Optical signatures of molecular dissymmetry: Combining theory with experiments to address stereochemical puzzles
    • Mukhopadhyay P, Wipf P, Beratan DN,. Optical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles. Acc Chem Res 2009; 42: 809-819.
    • (2009) Acc Chem Res , vol.42 , pp. 809-819
    • Mukhopadhyay, P.1    Wipf, P.2    Beratan, D.N.3
  • 23
    • 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 J,. 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.3
  • 24
    • 37249073463 scopus 로고    scopus 로고
    • The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra
    • Crawford TD, Tam MC,. The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra. J Phys Chem A 2007; 111: 12057-12068.
    • (2007) J Phys Chem A , vol.111 , pp. 12057-12068
    • Crawford, T.D.1    Tam, M.C.2
  • 25
    • 34249686052 scopus 로고    scopus 로고
    • Application of electronic circular dichroism in configurational and conformational analysis of organic compounds
    • Berova N, Di Bari L, Pescitelli G,. 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
    • Berova, N.1    Di Bari, L.2    Pescitelli, G.3
  • 26
    • 30344460106 scopus 로고    scopus 로고
    • The ab initio calculation of optical rotation and electronic circular dichroism
    • Pecul M, Ruud K,. The ab initio calculation of optical rotation and electronic circular dichroism. Adv Quantum Chem 2005; 50: 185-212.
    • (2005) Adv Quantum Chem , vol.50 , pp. 185-212
    • Pecul, M.1    Ruud, K.2
  • 27
    • 5644228470 scopus 로고    scopus 로고
    • Vibrational circular dichroism: Chiroptical analysis of biomolecules
    • Taniguchi T, Miura N, Nishimura S, Monde K,. Vibrational circular dichroism: chiroptical analysis of biomolecules. Mol Nutr Food Res 2004; 48: 246-254.
    • (2004) Mol Nutr Food Res , vol.48 , pp. 246-254
    • Taniguchi, T.1    Miura, N.2    Nishimura, S.3    Monde, K.4
  • 28
    • 77049092824 scopus 로고    scopus 로고
    • Wavefunction, Inc., Irvine, CA
    • SPARTAN'08. Wavefunction, Inc., Irvine, CA; www.wavefun.com/products/ spartan.html
    • SPARTAN'08
  • 29
    • 84864194790 scopus 로고    scopus 로고
    • CONFLEX Corporation, AIOS Meguro 6F, 2-15-19, Kami-Osaki, Shinagawa-ku, Tokyo 141-0021, Japan
    • CONFLEX program. CONFLEX Corporation, AIOS Meguro 6F, 2-15-19, Kami-Osaki, Shinagawa-ku, Tokyo 141-0021, Japan; www.conflex.us
    • CONFLEX Program
  • 30
    • 84867889413 scopus 로고    scopus 로고
    • Hypercube, Inc., Gainesville, FL 32608
    • Hypercube, Inc., Gainesville, FL 32608; http://www.hyper.com/
  • 31
    • 84867847997 scopus 로고    scopus 로고
    • Serena Software. Box 3076, Bloomington, IN 47402-3076
    • Serena Software. Box 3076, Bloomington, IN 47402-3076; http://www.serenasoft.com/
  • 32
    • 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
  • 33
    • 34047224863 scopus 로고    scopus 로고
    • Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism and optical rotation: The schizozygane alkaloid schizozygine
    • Stephens PJ, Pan JJ, Devlin FJ, Urbanova M, Hajicek J,. Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism and optical rotation: the schizozygane alkaloid schizozygine. J Org Chem 2007; 72: 2508-2524.
    • (2007) J Org Chem , vol.72 , pp. 2508-2524
    • Stephens, P.J.1    Pan, J.J.2    Devlin, F.J.3    Urbanova, M.4    Hajicek, J.5
  • 34
    • 1842692143 scopus 로고
    • A general definition of ring puckering coordinates
    • Cremer D, Pople JA,. A general definition of ring puckering coordinates. J Am Chem Soc 1975; 97: 1354-1358.
    • (1975) J Am Chem Soc , vol.97 , pp. 1354-1358
    • Cremer, D.1    Pople, J.A.2
  • 37
    • 84867868669 scopus 로고    scopus 로고
    • 340 Quinnipiac St Bldg 40, Wallingford, CT 06492 USA
    • GaussView, 340 Quinnipiac St Bldg 40, Wallingford, CT 06492 USA; http://www.gaussian.com/
    • GaussView
  • 38
    • 0006079358 scopus 로고
    • Excited states of optically active substituted ethylene oxides: (-)-(S)-2-methyloxirane and (-)-(S,S)-2,3-dimethyloxirane
    • Cohen D, Levi M, Basch H, Gedanken A,. Excited states of optically active substituted ethylene oxides: (-)-(S)-2-methyloxirane and (-)-(S,S)-2,3- dimethyloxirane. J Am Chem Soc 1983; 105: 1738-1742.
    • (1983) J Am Chem Soc , vol.105 , pp. 1738-1742
    • Cohen, D.1    Levi, M.2    Basch, H.3    Gedanken, A.4
  • 39
    • 37049127492 scopus 로고
    • Vapour-phase vacuum-ultraviolet circular-dichroism spectrum of (+)-3-methylcyclopentanone
    • Feinleib S, Bovey FA,. Vapour-phase vacuum-ultraviolet circular-dichroism spectrum of (+)-3-methylcyclopentanone. Chem Commun (London) 1968; 978-979.
    • (1968) Chem Commun (London) , pp. 978-979
    • Feinleib, S.1    Bovey, F.A.2
  • 40
    • 5644273673 scopus 로고
    • Rotational-vibrational circular dichroism
    • Polavarapu PL,. Rotational-vibrational circular dichroism. Chem Phys Lett 1989; 161: 485-490.
    • (1989) Chem Phys Lett , vol.161 , pp. 485-490
    • Polavarapu, P.L.1
  • 42
    • 0141441901 scopus 로고    scopus 로고
    • Cavity ring down polarimetry: A new scheme for probing circular birefringence and circular dichroism in the gas phase
    • Miller T, Wiberg KB, Vaccaro PH,. Cavity ring down polarimetry: a new scheme for probing circular birefringence and circular dichroism in the gas phase. J Phys Chem A 2000; 104: 5959-5968.
    • (2000) J Phys Chem A , vol.104 , pp. 5959-5968
    • Miller, T.1    Wiberg, K.B.2    Vaccaro, P.H.3
  • 43
    • 21844454171 scopus 로고    scopus 로고
    • Absolute configurations of chiral herbicides determined from vibrational circular dichroism
    • He J, Wang F, Polavarapu PL,. Absolute configurations of chiral herbicides determined from vibrational circular dichroism. Chirality 2005; 17: S1-S8.
    • (2005) Chirality , vol.17
    • He, J.1    Wang, F.2    Polavarapu, P.L.3
  • 44
    • 17444416695 scopus 로고    scopus 로고
    • Conformational rigidification via derivatization facilitates the determination of absolute configuration using chiroptical spectroscopy: Chiral alcohols
    • Stephens PJ, Devlin F, Besse P,. Conformational rigidification via derivatization facilitates the determination of absolute configuration using chiroptical spectroscopy: chiral alcohols. J Org Chem 2005; 70: 2980-2993.
    • (2005) J Org Chem , vol.70 , pp. 2980-2993
    • Stephens, P.J.1    Devlin, F.2    Besse, P.3
  • 45
    • 39749162839 scopus 로고    scopus 로고
    • The effects of conformation and solvation on optical rotation: Substituted epoxides
    • Wilson SM, Wiberg KB, Murphy MJ, Vaccaro PH,. The effects of conformation and solvation on optical rotation: substituted epoxides. Chirality 2008; 20: 357-369.
    • (2008) Chirality , vol.20 , pp. 357-369
    • Wilson, S.M.1    Wiberg, K.B.2    Murphy, M.J.3    Vaccaro, P.H.4
  • 46
    • 33845739396 scopus 로고    scopus 로고
    • Solvent effect on optical rotation: A case study of methyloxirane in water
    • Mukhopadhyay P, Zuber G, Goldsmith M, Wipf P, Beratan DN,. Solvent effect on optical rotation: a case study of methyloxirane in water. Chemphyschem 2006; 7: 2483-2486.
    • (2006) Chemphyschem , vol.7 , pp. 2483-2486
    • Mukhopadhyay, P.1    Zuber, G.2    Goldsmith, M.3    Wipf, P.4    Beratan, D.N.5
  • 47
    • 84961980477 scopus 로고    scopus 로고
    • Quantum mechanical continuum solvation models
    • Tomasi J, Mennucci B, Cammi R,. Quantum mechanical continuum solvation models. Chem Rev 2005; 105: 2999-3093.
    • (2005) Chem Rev , vol.105 , pp. 2999-3093
    • Tomasi, J.1    Mennucci, B.2    Cammi, R.3
  • 48
    • 84961986752 scopus 로고    scopus 로고
    • New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
    • Cossi M, Scalmani G, Rega N, Barone V,. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution. J Chem Phys 2002; 117: 43-54.
    • (2002) J Chem Phys , vol.117 , pp. 43-54
    • Cossi, M.1    Scalmani, G.2    Rega, N.3    Barone, V.4
  • 49
    • 65649105777 scopus 로고    scopus 로고
    • Conformational sensitivity of chiroptical spectroscopic methods: 6,6'-dibromo-1,1'-bi-2-naphthol
    • Polavarapu PL, Jeirath N, Walia S,. Conformational sensitivity of chiroptical spectroscopic methods: 6,6'-dibromo-1,1'-bi-2-naphthol. J Phys Chem A 2009; 113 (18): 5423-5431.
    • (2009) J Phys Chem A , vol.113 , Issue.18 , pp. 5423-5431
    • Polavarapu, P.L.1    Jeirath, N.2    Walia, S.3
  • 50
    • 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.
    • (2010) J Chem Phys , vol.132 , pp. 114110
    • Scalmani, G.1    Frisch, M.J.2
  • 52
    • 77956516918 scopus 로고    scopus 로고
    • Determining the structure of α-phenylethylisocyanide in chloroform by VCD spectroscopy and DFT calculations-simple case or a challenge?
    • Merten C, Amkreutz M, Hartwig A,. Determining the structure of α-phenylethylisocyanide in chloroform by VCD spectroscopy and DFT calculations-simple case or a challenge? Phys Chem Chem Phys 2010; 12: 11635-11641.
    • (2010) Phys Chem Chem Phys , vol.12 , pp. 11635-11641
    • Merten, C.1    Amkreutz, M.2    Hartwig, A.3
  • 53
    • 32444450036 scopus 로고    scopus 로고
    • Determination of inter-molecular hydrogen bonded conformers of α-aryloxypropanoic acids using density functional theory predictions of vibrational absorption and vibrational circular dichroism spectra
    • He J, Polavarapu PL,. Determination of inter-molecular hydrogen bonded conformers of α-aryloxypropanoic acids using density functional theory predictions of vibrational absorption and vibrational circular dichroism spectra. J Chem Theory Comput 2005; 1: 506-514.
    • (2005) J Chem Theory Comput , vol.1 , pp. 506-514
    • He, J.1    Polavarapu, P.L.2
  • 54
    • 18644376844 scopus 로고    scopus 로고
    • Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: The supramolecular tetramer of S-2,2'-dimethyl-biphenyl-6,6'-dicarboxylic acid
    • Urbanova M, Setnicka V, Devlin F, Stephens PJ,. Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: the supramolecular tetramer of S-2,2'-dimethyl-biphenyl-6,6'- dicarboxylic acid. J Am Chem Soc 2005; 127: 6700-6711.
    • (2005) J Am Chem Soc , vol.127 , pp. 6700-6711
    • Urbanova, M.1    Setnicka, V.2    Devlin, F.3    Stephens, P.J.4
  • 57
    • 33847056651 scopus 로고    scopus 로고
    • Spectroscopic investigation of the structures of dialkyl tartrates and their cyclodextrin complexes
    • Zhang P, Polavarapu PL,. Spectroscopic investigation of the structures of dialkyl tartrates and their cyclodextrin complexes. J Phys Chem A 2007; 111: 858-871.
    • (2007) J Phys Chem A , vol.111 , pp. 858-871
    • Zhang, P.1    Polavarapu, P.L.2
  • 58
    • 77951596952 scopus 로고    scopus 로고
    • VCD spectroscopy as a novel probe for chirality transfer in molecular interactions
    • Sadlej J, Dobrowolski J, Rode JE,. VCD spectroscopy as a novel probe for chirality transfer in molecular interactions. Chem Soc Rev 2010; 39: 1478-1488.
    • (2010) Chem Soc Rev , vol.39 , pp. 1478-1488
    • Sadlej, J.1    Dobrowolski, J.2    Rode, J.E.3
  • 59
    • 77956161205 scopus 로고    scopus 로고
    • Extending the applications of circular dichroism in structure elucidation: Aqueous environment breaks the symmetry of tartrate dianion
    • Hoffmann M, Grajewski J, Gawronski J,. Extending the applications of circular dichroism in structure elucidation: aqueous environment breaks the symmetry of tartrate dianion. New J Chem 2010; 34: 2020-2026.
    • (2010) New J Chem , vol.34 , pp. 2020-2026
    • Hoffmann, M.1    Grajewski, J.2    Gawronski, J.3
  • 60
    • 65149086522 scopus 로고    scopus 로고
    • Probing chiral solute-water hydrogen bonding networks by chirality transfer effects: A VCD study of glycidol in water
    • Yang G, Xu Y,. Probing chiral solute-water hydrogen bonding networks by chirality transfer effects: a VCD study of glycidol in water. J Chem Phys 2009; 130: 164506.
    • (2009) J Chem Phys , vol.130 , pp. 164506
    • Yang, G.1    Xu, Y.2
  • 61
    • 80052804871 scopus 로고    scopus 로고
    • Modeling solvent effects on chiroptical spectra
    • Mennucci B, Cappelli C, Cammi R, Tomasi J,. Modeling solvent effects on chiroptical spectra. Chirality 2011; 23: 717-729.
    • (2011) Chirality , vol.23 , pp. 717-729
    • Mennucci, B.1    Cappelli, C.2    Cammi, R.3    Tomasi, J.4
  • 62
    • 34548313823 scopus 로고    scopus 로고
    • Contribution of a solute's chiral solvent imprint to optical rotation
    • Mukhopadhyay P, Zuber G, Wipf P, Beratan DN,. Contribution of a solute's chiral solvent imprint to optical rotation. Angew Chem Int Ed Engl 2007; 46: 6450-6452.
    • (2007) Angew Chem Int Ed Engl , vol.46 , pp. 6450-6452
    • Mukhopadhyay, P.1    Zuber, G.2    Wipf, P.3    Beratan, D.N.4
  • 63
    • 58149242704 scopus 로고    scopus 로고
    • Ab initio and density functional theory modeling of the chiroptical response of glycine and alanine in solution using explicit solvation and molecular dynamics
    • Kundrat MD, Autschbach J,. Ab initio and density functional theory modeling of the chiroptical response of glycine and alanine in solution using explicit solvation and molecular dynamics. J Chem Theory Comput 2008; 4: 1902-1914.
    • (2008) J Chem Theory Comput , vol.4 , pp. 1902-1914
    • Kundrat, M.D.1    Autschbach, J.2
  • 64
    • 65249159648 scopus 로고    scopus 로고
    • Modeling of the chiroptical response of chiral amino acids in solution using explicit solvation and molecular dynamics
    • Kundrat MD, Autschbach J,. Modeling of the chiroptical response of chiral amino acids in solution using explicit solvation and molecular dynamics. J Chem Theory Comput 2009; 5: 1051-1060.
    • (2009) J Chem Theory Comput , vol.5 , pp. 1051-1060
    • Kundrat, M.D.1    Autschbach, J.2
  • 65
    • 0000786836 scopus 로고
    • Chiral solvent structure around chiral molecules: Experimental and theoretical study
    • Fidler J, Rodger M, Rodger A,. Chiral solvent structure around chiral molecules: experimental and theoretical study. J Am Chem Soc 1994; 116: 7266-7273.
    • (1994) J Am Chem Soc , vol.116 , pp. 7266-7273
    • Fidler, J.1    Rodger, M.2    Rodger, A.3
  • 66
    • 79953854341 scopus 로고    scopus 로고
    • Calculation of Raman optical activity spectra of methyl-b- d -glucose incorporating a full molecular dynamics simulation of hydration effects
    • Cheeseman JR, Shaik MS, Popelier PLA, Blanch EW,. Calculation of Raman optical activity spectra of methyl-b- d -glucose incorporating a full molecular dynamics simulation of hydration effects. J Am Chem Soc 2011; 133: 4991-4997.
    • (2011) J Am Chem Soc , vol.133 , pp. 4991-4997
    • Cheeseman, J.R.1    Shaik, M.S.2    Popelier, P.L.A.3    Blanch, E.W.4
  • 68
    • 36649020243 scopus 로고    scopus 로고
    • An evaluation of harmonic frequency scale factors
    • Merrick JP, Moran D, Radom L,. An evaluation of harmonic frequency scale factors. J Phys Chem A 2007; 111: 11683-11700.
    • (2007) J Phys Chem A , vol.111 , pp. 11683-11700
    • Merrick, J.P.1    Moran, D.2    Radom, L.3
  • 70
    • 0037097525 scopus 로고    scopus 로고
    • On the evaluation of thermal corrections to gas phase ab initio relative energies: Implications to the conformational analysis study of cyclooctane
    • Dos Santos HF, Rocha WR, De Almeida WB,. On the evaluation of thermal corrections to gas phase ab initio relative energies: implications to the conformational analysis study of cyclooctane. Chem Phys 2002; 280: 31-42.
    • (2002) Chem Phys , vol.280 , pp. 31-42
    • Dos Santos, H.F.1    Rocha, W.R.2    De Almeida, W.B.3
  • 71
    • 24344438201 scopus 로고    scopus 로고
    • Kramers-Kronig transformation for optical rotatory dispersion studies
    • Polavarapu PL,. Kramers-Kronig transformation for optical rotatory dispersion studies. J Phys Chem A 2005; 109: 7013-7023.
    • (2005) J Phys Chem A , vol.109 , pp. 7013-7023
    • Polavarapu, P.L.1
  • 72
    • 60149099839 scopus 로고    scopus 로고
    • Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations
    • Rudolph M, Autschbach J,. Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations. Chirality 2008; 20: 995-1008.
    • (2008) Chirality , vol.20 , pp. 995-1008
    • Rudolph, M.1    Autschbach, J.2
  • 73
    • 33746297347 scopus 로고    scopus 로고
    • Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory
    • Krykunov M, Autschbach J,. Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory. J Chem Phys 2006; 125: 034102.
    • (2006) J Chem Phys , vol.125 , pp. 034102
    • Krykunov, M.1    Autschbach, J.2
  • 74
    • 33845286924 scopus 로고    scopus 로고
    • Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory
    • Krykunov M, Kundrat MD, Autschbach J,. Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory. J Chem Phys 2006; 125: 194110.
    • (2006) J Chem Phys , vol.125 , pp. 194110
    • Krykunov, M.1    Kundrat, M.D.2    Autschbach, J.3
  • 75
    • 34047276121 scopus 로고    scopus 로고
    • Electronic circular dichroism spectra from the complex polarization propagator
    • Jiemchooroj A, Norman P,. Electronic circular dichroism spectra from the complex polarization propagator. J Chem Phys 2007; 126: 134102.
    • (2007) J Chem Phys , vol.126 , pp. 134102
    • Jiemchooroj, A.1    Norman, P.2
  • 76
    • 33748797951 scopus 로고    scopus 로고
    • Kramers-Kronig transformation of experimental electronic circular dichroism: Application to the analysis of optical rotatory dispersion in dimethyl tartrate
    • Polavarapu PL, Petrovic AG, Zhang P,. Kramers-Kronig transformation of experimental electronic circular dichroism: application to the analysis of optical rotatory dispersion in dimethyl tartrate. Chirality 2006; 18: 723-732.
    • (2006) Chirality , vol.18 , pp. 723-732
    • Polavarapu, P.L.1    Petrovic, A.G.2    Zhang, P.3
  • 77
    • 33646337646 scopus 로고    scopus 로고
    • Protocols for the analysis of theoretical optical rotations
    • Polavarapu PL,. Protocols for the analysis of theoretical optical rotations. Chirality 2006; 18: 348-356.
    • (2006) Chirality , vol.18 , pp. 348-356
    • Polavarapu, P.L.1
  • 78
    • 0000681454 scopus 로고    scopus 로고
    • Zero-point vibrational effects on optical rotation
    • Ruud K, Taylor PR, Astrand P,. Zero-point vibrational effects on optical rotation. Chem Phys Lett 2001; 337: 217-223.
    • (2001) Chem Phys Lett , vol.337 , pp. 217-223
    • Ruud, K.1    Taylor, P.R.2    Astrand, P.3
  • 79
    • 26844484546 scopus 로고    scopus 로고
    • Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: A time-dependent density functional study
    • Mort BC, Autschbach J,. Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: a time-dependent density functional study. J Phys Chem A 2005; 109: 8617-8623.
    • (2005) J Phys Chem A , vol.109 , pp. 8617-8623
    • Mort, B.C.1    Autschbach, J.2
  • 81
    • 0011581170 scopus 로고
    • Optical rotation measurements of organometallic compounds: Caveats and recommended procedures
    • Dewey MA, Gladysz JA,. Optical rotation measurements of organometallic compounds: caveats and recommended procedures. Organometallics 1993; 12: 2390-2392.
    • (1993) Organometallics , vol.12 , pp. 2390-2392
    • Dewey, M.A.1    Gladysz, J.A.2
  • 83
    • 0002192433 scopus 로고
    • Optical activity in the biaryl series
    • Mason SF, Seal RH, Roberts DR,. Optical activity in the biaryl series. Tetrahedron 1974; 30: 1671-1682.
    • (1974) Tetrahedron , vol.30 , pp. 1671-1682
    • Mason, S.F.1    Seal, R.H.2    Roberts, D.R.3
  • 85
    • 0000189651 scopus 로고
    • Density-functional thermochemistry.3. The role of exact exchange
    • Becke AD,. Density-functional thermochemistry.3. 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
  • 86
    • 26844534384 scopus 로고
    • Self-consistent molecular orbital methods. 20. Basis set for correlated wave functions
    • Raghavachari K, Binkley JS, Seeger R, Pople JA,. Self-consistent molecular orbital methods. 20. Basis set for correlated wave functions. J Chem Phys 1980; 72: 650-654.
    • (1980) J Chem Phys , vol.72 , pp. 650-654
    • Raghavachari, K.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 87
    • 3142771297 scopus 로고    scopus 로고
    • A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
    • Yanai T, Tew DP, Handy NC,. 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.P.2    Handy, N.C.3
  • 88
    • 84867888054 scopus 로고    scopus 로고
    • Determination of the structures of chiral natural products using vibrational circular dichroism
    • Berova N. Polavarapu P.L. Nakanishi K. Woody R.W. editors. New York: John Wiley
    • Polavarapu PL,. Determination of the structures of chiral natural products using vibrational circular dichroism. In:, Berova N, Polavarapu PL, Nakanishi K, Woody RW, editors. Comprehensive chiroptical spectroscopy. New York: John Wiley; 2011.
    • (2011) Comprehensive Chiroptical Spectroscopy
    • Polavarapu, P.L.1
  • 89
    • 0016552713 scopus 로고
    • Polarization scrambling using a photoelastic modulator: Application to circular dichroism measurement
    • Cheng JC, Nafie LA, Stephens PJ,. Polarization scrambling using a photoelastic modulator: application to circular dichroism measurement. J Opt Soc Am 1975; 65: 1031-1035.
    • (1975) J Opt Soc Am , vol.65 , pp. 1031-1035
    • Cheng, J.C.1    Nafie, L.A.2    Stephens, P.J.3
  • 90
    • 0034317389 scopus 로고    scopus 로고
    • Dual polarization modulation: A real-time, spectral-multiplex separation of circular dichroism from linear birefringence spectral intensities
    • Nafie LA,. Dual polarization modulation: a real-time, spectral-multiplex separation of circular dichroism from linear birefringence spectral intensities. Appl Spectrosc 2000; 54: 1634-1645.
    • (2000) Appl Spectrosc , vol.54 , pp. 1634-1645
    • Nafie, L.A.1
  • 91
    • 37549036213 scopus 로고    scopus 로고
    • Reduction of linear birefringence in vibrational circular dichroism measurements: Use of a rotating half-wave plate
    • Cao X, Dukor RK, Nafie LA,. Reduction of linear birefringence in vibrational circular dichroism measurements: use of a rotating half-wave plate. Theo Chem Acc 2008; 119: 69-79.
    • (2008) Theo Chem Acc , vol.119 , pp. 69-79
    • Cao, X.1    Dukor, R.K.2    Nafie, L.A.3
  • 92
    • 84867850375 scopus 로고    scopus 로고
    • BioTools Inc., 17546 Bee Line Highway (SR 710), Jupiter, FL 33458
    • ChiralIR VCD spectrometer. BioTools Inc., 17546 Bee Line Highway (SR 710), Jupiter, FL 33458, http://btools.com/
    • ChiralIR VCD Spectrometer
  • 93
    • 84867891149 scopus 로고    scopus 로고
    • Bruker Optics Inc., 19 Fortune Drive, Manning Park, Billerica MA 01821
    • PMA 50 module for VCD. Bruker Optics Inc., 19 Fortune Drive, Manning Park, Billerica MA 01821. http://www.brukeroptics.com/vcd.html
    • PMA 50 Module for VCD
  • 94
    • 84867889807 scopus 로고    scopus 로고
    • JASCO Inc., 28600 Mary's Court, Easton, MD 21601
    • FVS-6000 VCD Spectrometer. JASCO Inc., 28600 Mary's Court, Easton, MD 21601; http://www.jascoinc.com
    • FVS-6000 VCD Spectrometer
  • 95
    • 80052812090 scopus 로고    scopus 로고
    • A comparison of Mid-infrared Fourier transform vibrational circular dichroism measurements with single and dual polarization modulations
    • Polavarapu PL, Shanmugam G,. A comparison of Mid-infrared Fourier transform vibrational circular dichroism measurements with single and dual polarization modulations. Chirality 2011; 23: 801-807.
    • (2011) Chirality , vol.23 , pp. 801-807
    • Polavarapu, P.L.1    Shanmugam, G.2
  • 96
    • 21244439487 scopus 로고    scopus 로고
    • Vibrational circular dichroism in general anisotropic thin solid films: Measurement and theoretical approach
    • Buffeteau T, Lagugné-Labarthet F, Sourisseau C,. Vibrational circular dichroism in general anisotropic thin solid films: measurement and theoretical approach. Appl Spectrosc 2005; 59: 732-745.
    • (2005) Appl Spectrosc , vol.59 , pp. 732-745
    • Buffeteau, T.1    Lagugné-Labarthet, F.2    Sourisseau, C.3
  • 97
    • 50149106761 scopus 로고    scopus 로고
    • Vibrational circular dichroism spectroscopy of solid polymer films: Effects of sample orientation
    • Merten C, Kowalik T, Hartwig A,. Vibrational circular dichroism spectroscopy of solid polymer films: effects of sample orientation. Appl Spectrosc 2008; 62: 901-905.
    • (2008) Appl Spectrosc , vol.62 , pp. 901-905
    • Merten, C.1    Kowalik, T.2    Hartwig, A.3
  • 98
    • 0035471627 scopus 로고    scopus 로고
    • A solid-state dedicated circular dichroism spectrophotometer: Development and application
    • Kuroda R, Harada T, Shindo Y,. A solid-state dedicated circular dichroism spectrophotometer: development and application. Rev Sci Instrum 2001; 72: 3802-3810.
    • (2001) Rev Sci Instrum , vol.72 , pp. 3802-3810
    • Kuroda, R.1    Harada, T.2    Shindo, Y.3
  • 99
    • 78349236535 scopus 로고    scopus 로고
    • Evaluation of instrumental errors built in circular dichroism spectrometers
    • Castiglioni E, Albertini P, Abbate S,. Evaluation of instrumental errors built in circular dichroism spectrometers. Chirality 2010; 22: E142-E148.
    • (2010) Chirality , vol.22
    • Castiglioni, E.1    Albertini, P.2    Abbate, S.3
  • 100
    • 70349841352 scopus 로고    scopus 로고
    • Raman optical activity of an achiral element in a chiral environment
    • Smith AM, Collins RF, Ulijn RV, Blanch E,. Raman optical activity of an achiral element in a chiral environment. J Raman Spectrosc 2009; 40: 1093-1095.
    • (2009) J Raman Spectrosc , vol.40 , pp. 1093-1095
    • Smith, A.M.1    Collins, R.F.2    Ulijn, R.V.3    Blanch, E.4
  • 101
    • 0005972772 scopus 로고
    • Theory and reduction of artifacts in incident, scattered, and dual circular polarization forms of Raman optical activity
    • Che D, Nafie LA,. Theory and reduction of artifacts in incident, scattered, and dual circular polarization forms of Raman optical activity. Appl Spectrosc 1993; 47: 544-555.
    • (1993) Appl Spectrosc , vol.47 , pp. 544-555
    • Che, D.1    Nafie, L.A.2
  • 102
    • 0005887617 scopus 로고
    • Artifacts in polarimetry and optical activity in meteorites
    • Hayatsu R,. Artifacts in polarimetry and optical activity in meteorites. Science 1966; 153: 859-861.
    • (1966) Science , vol.153 , pp. 859-861
    • Hayatsu, R.1
  • 103
    • 80052820786 scopus 로고    scopus 로고
    • Experimental methods for measuring optical rotatory dispersion: Survey and outlook
    • Castiglioni E, Abbate S, Longhi G,. Experimental methods for measuring optical rotatory dispersion: survey and outlook. Chirality 2011; 23: 711-716.
    • (2011) Chirality , vol.23 , pp. 711-716
    • Castiglioni, E.1    Abbate, S.2    Longhi, G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.