메뉴 건너뛰기




Volumn 25, Issue 4, 2013, Pages 243-249

SpecDis: Quantifying the comparison of calculated and experimental electronic circular dichroism spectra

Author keywords

ab initio and DFT calculations; comparison of CD curves; determination of absolute configurations; ECD Cotton effect; SpecDis; UV Vis

Indexed keywords

ARTICLE; CHIRALITY; CIRCULAR DICHROISM; COMPUTER PROGRAM; ELECTRONIC CIRCULAR DICHROISM; PRIORITY JOURNAL; PUBLICATION; ULTRAVIOLET SPECTROSCOPY;

EID: 84875651761     PISSN: 08990042     EISSN: 1520636X     Source Type: Journal    
DOI: 10.1002/chir.22138     Document Type: Article
Times cited : (1102)

References (37)
  • 1
    • 84891564306 scopus 로고    scopus 로고
    • Berova N. Woody R.W. Polavarapu P. Nakanishi K. editors. Hoboken: John Wiley & Sons
    • Berova N, Woody RW, Polavarapu P, Nakanishi K, editors. Comprehensive chiroptical spectroscopy. Hoboken: John Wiley & Sons; 2012.
    • (2012) Comprehensive Chiroptical Spectroscopy
  • 2
    • 84886082261 scopus 로고    scopus 로고
    • The online stereochemical analysis of chiral compounds by HPLC-ECD coupling in combination with quantum-chemical calculations
    • Berova N. Woody R.W. Polavarapu P. Nakanishi K. editors. Hoboken: John Wiley & Sons;. p
    • Bringmann G, Götz D, Bruhn T,. The online stereochemical analysis of chiral compounds by HPLC-ECD coupling in combination with quantum-chemical calculations. In:, Berova N, Woody RW, Polavarapu P, Nakanishi K, editors. Comprehensive chiroptical spectroscopy. Vol. 2. Hoboken: John Wiley & Sons; 2012. p 355-386.
    • (2012) Comprehensive Chiroptical Spectroscopy , vol.2 , pp. 355-386
    • Bringmann, G.1    Götz, D.2    Bruhn, T.3
  • 3
    • 84962385734 scopus 로고    scopus 로고
    • Circular dichroism: Electronic
    • Warnke I, Furche F,. Circular dichroism: electronic. WIREs Comput Mol Sci 2012; 2 (1): 150-166.
    • (2012) WIREs Comput Mol Sci , vol.2 , Issue.1 , pp. 150-166
    • Warnke, I.1    Furche, F.2
  • 4
    • 0037156098 scopus 로고    scopus 로고
    • Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
    • Autschbach J, Ziegler T, van Gisbergen SJA, Baerends EJ,. Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules. J Chem Phys 2002; 116 (16): 6930-6940.
    • (2002) J Chem Phys , vol.116 , Issue.16 , pp. 6930-6940
    • Autschbach, J.1    Ziegler, T.2    Van Gisbergen, S.J.A.3    Baerends, E.J.4
  • 5
    • 33750044880 scopus 로고    scopus 로고
    • Calculation of the electronic spectra of large molecules
    • Lipkowitz K.B. Larter R. Cundari T.R. editors. Hoboken: John Wiley & Sons;. p
    • Grimme S,. Calculation of the electronic spectra of large molecules. In:, Lipkowitz KB, Larter R, Cundari TR, editors. Reviews in computational chemistry. Vol. 20. Hoboken: John Wiley & Sons; 2004. p 153-218.
    • (2004) Reviews in Computational Chemistry , vol.20 , pp. 153-218
    • Grimme, S.1
  • 6
    • 33645726133 scopus 로고    scopus 로고
    • Ab initio calculation of molecular chiroptical properties
    • Crawford TD,. Ab initio calculation of molecular chiroptical properties. Theo Chem Acc 2006; 115 (4): 227-245.
    • (2006) Theo Chem Acc , vol.115 , Issue.4 , pp. 227-245
    • Crawford, T.D.1
  • 7
    • 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 (17): 2717-2727.
    • (2009) Eur J Org Chem , Issue.17 , pp. 2717-2727
    • Bringmann, G.1    Bruhn, T.2    Maksimenka, K.3    Hemberger, Y.4
  • 8
    • 77952975205 scopus 로고    scopus 로고
    • Absolute structural elucidation of natural products - A focus on quantum-mechanical calculations of solid-state CD spectra
    • Pescitelli G, Kurtán T, Flörke U, Krohn K,. Absolute structural elucidation of natural products-A focus on quantum-mechanical calculations of solid-state CD spectra. Chirality 2009; 21 (1E): E181-E201.
    • (2009) Chirality , vol.21 , Issue.1 E
    • Pescitelli, G.1    Kurtán, T.2    Flörke, U.3    Krohn, K.4
  • 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 (1E): E116-E152.
    • (2009) Chirality , vol.21 , Issue.1 E
    • Autschbach, J.1
  • 10
    • 38749112146 scopus 로고    scopus 로고
    • TD-DFT Performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids
    • Jacquemin D, Perpete EA, Scuseria GE, Ciofini I, Adamo C,. TD-DFT Performance for the visible absorption spectra of organic dyes: conventional versus long-range hybrids. J Chem Theory Comput 2008; 4 (1): 123-135.
    • (2008) J Chem Theory Comput , vol.4 , Issue.1 , pp. 123-135
    • Jacquemin, D.1    Perpete, E.A.2    Scuseria, G.E.3    Ciofini, I.4    Adamo, C.5
  • 11
    • 70449350937 scopus 로고    scopus 로고
    • Extensive TD-DFT benchmark: Singlet-excited states of organic molecules
    • Jacquemin D, Wathelet V, Perpète EA, Adamo C,. Extensive TD-DFT benchmark: singlet-excited states of organic molecules. J Chem Theory Comput 2009; 5 (9): 2420-2435.
    • (2009) J Chem Theory Comput , vol.5 , Issue.9 , pp. 2420-2435
    • Jacquemin, D.1    Wathelet, V.2    Perpète, E.A.3    Adamo, C.4
  • 12
    • 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 (22): 4611-4620.
    • (2009) Phys Chem Chem Phys , vol.11 , Issue.22 , pp. 4611-4620
    • Goerigk, L.1    Moellmann, J.2    Grimme, S.3
  • 13
    • 80053996913 scopus 로고    scopus 로고
    • b states in polycyclic aromatic hydrocarbons
    • b states in polycyclic aromatic hydrocarbons. J Chem Theory Comput 2011; 7 (10): 3272-3277.
    • (2011) J Chem Theory Comput , vol.7 , Issue.10 , pp. 3272-3277
    • Goerigk, L.1    Grimme, S.2
  • 14
    • 77952733827 scopus 로고    scopus 로고
    • Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes
    • Goerigk L, Grimme S,. Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes. J Chem Phys 2010; 132 (18): 184103-184109.
    • (2010) J Chem Phys , vol.132 , Issue.18 , pp. 184103-184109
    • Goerigk, L.1    Grimme, S.2
  • 15
    • 84255176189 scopus 로고    scopus 로고
    • Performance of conventional and range-separated hybrid density functionals in calculations of electronic circular dichroism spectra of transition metal complexes
    • Rudolph M, Autschbach J,. Performance of conventional and range-separated hybrid density functionals in calculations of electronic circular dichroism spectra of transition metal complexes. J Phys Chem A 2011; 115 (51): 14677-14686.
    • (2011) J Phys Chem A , vol.115 , Issue.51 , pp. 14677-14686
    • Rudolph, M.1    Autschbach, J.2
  • 17
    • 84875663449 scopus 로고    scopus 로고
    • www.organik.chemie.uniwuerzburg.de/lehrstuehlearbeitskreise/bringmann/ specdis/
  • 18
    • 84875666181 scopus 로고    scopus 로고
    • www.gnuplot.info/
  • 19
    • 84860347312 scopus 로고    scopus 로고
    • An exciton-coupled circular dichroism protocol for the determination of identity, chirality, and enantiomeric excess of chiral secondary alcohols
    • You L, Pescitelli G, Anslyn EV, Di Bari L,. An exciton-coupled circular dichroism protocol for the determination of identity, chirality, and enantiomeric excess of chiral secondary alcohols. J Am Chem Soc 2012; 134 (16): 7117-7125.
    • (2012) J Am Chem Soc , vol.134 , Issue.16 , pp. 7117-7125
    • You, L.1    Pescitelli, G.2    Anslyn, E.V.3    Di Bari, L.4
  • 20
    • 84855485164 scopus 로고    scopus 로고
    • Trigocherrin A, the first natural chlorinated daphnane diterpene orthoester from Trigonostemon cherrieri
    • Allard PM, Martin MT, Tran Huu Dau ME, Leyssen P, Guéritte F, Litaudon M,. Trigocherrin A, the first natural chlorinated daphnane diterpene orthoester from Trigonostemon cherrieri. Org Lett 2012; 14 (1): 342-345.
    • (2012) Org Lett , vol.14 , Issue.1 , pp. 342-345
    • Allard, P.M.1    Martin, M.T.2    Tran Huu Dau, M.E.3    Leyssen, P.4    Guéritte, F.5    Litaudon, M.6
  • 22
    • 70549101054 scopus 로고    scopus 로고
    • Polyisoprenylated benzophenone derivatives from the fruits of Garcinia cambogia and their absolute configuration by quantum chemical circular dichroism calculations
    • Masullo M, Bassarello C, Bifulco G, Piacente S,. Polyisoprenylated benzophenone derivatives from the fruits of Garcinia cambogia and their absolute configuration by quantum chemical circular dichroism calculations. Tetrahedron 2010; 66 (1): 139-145.
    • (2010) Tetrahedron , vol.66 , Issue.1 , pp. 139-145
    • Masullo, M.1    Bassarello, C.2    Bifulco, G.3    Piacente, S.4
  • 23
    • 77956511535 scopus 로고    scopus 로고
    • On the chiroptical behavior of conjugated multichromophoric compounds of a new pseudoaromatic class: Bicolchicides and biisocolchicides
    • Funaioli T, Cavazza M, Zandomeneghi M, Pietra F,. On the chiroptical behavior of conjugated multichromophoric compounds of a new pseudoaromatic class: bicolchicides and biisocolchicides. PLoS One 2010; 5 (5): e10617.
    • (2010) PLoS One , vol.5 , Issue.5
    • Funaioli, T.1    Cavazza, M.2    Zandomeneghi, M.3    Pietra, F.4
  • 24
    • 74749097612 scopus 로고    scopus 로고
    • ECD cotton effect approximated by the Gaussian curve and other methods
    • Stephens PJ, Harada N,. ECD cotton effect approximated by the Gaussian curve and other methods. Chirality 2010; 22 (2): 229-233.
    • (2010) Chirality , vol.22 , Issue.2 , pp. 229-233
    • Stephens, P.J.1    Harada, N.2
  • 25
    • 0037473109 scopus 로고    scopus 로고
    • Determination of the stereochemistry of 3-hydroxymethyl-2,3-dihydro-[1,4] dioxino[2,3-b]pyridine by vibrational circular dichroism and the effect of DFT integration grids
    • Kuppens T, Langenaeker W, Tollenaere JP, Bultinck P,. Determination of the stereochemistry of 3-hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine by vibrational circular dichroism and the effect of DFT integration grids. J Phys Chem A 2003; 107 (4): 542-553.
    • (2003) J Phys Chem A , vol.107 , Issue.4 , pp. 542-553
    • Kuppens, T.1    Langenaeker, W.2    Tollenaere, J.P.3    Bultinck, P.4
  • 26
    • 79957562353 scopus 로고    scopus 로고
    • A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or Raman optical activity
    • Debie E, De Gussem E, Dukor RK, Herrebout W, Nafie LA, Bultinck P,. A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or Raman optical activity. Chem Phys Chem 2011; 12 (8): 1542-1549.
    • (2011) Chem Phys Chem , vol.12 , Issue.8 , pp. 1542-1549
    • Debie, E.1    De Gussem, E.2    Dukor, R.K.3    Herrebout, W.4    Nafie, L.A.5    Bultinck, P.6
  • 27
    • 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 (9): 3744-3779.
    • (2007) Chem Rev , vol.107 , Issue.9 , pp. 3744-3779
    • Bifulco, G.1    Dambruoso, P.2    Gomez-Paloma, L.3    Riccio, R.4
  • 28
    • 77649201023 scopus 로고    scopus 로고
    • Quantum mechanical calculation of NMR parameters in the stereostructural determination of natural products
    • Di Micco S, Chini MG, Riccio R, Bifulco G,. Quantum mechanical calculation of NMR parameters in the stereostructural determination of natural products. Eur J Org Chem 2010; 2010 (8): 1411-1434.
    • (2010) Eur J Org Chem , vol.2010 , Issue.8 , pp. 1411-1434
    • Di Micco, S.1    Chini, M.G.2    Riccio, R.3    Bifulco, G.4
  • 29
    • 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 (4): 569-579.
    • (2008) Acc Chem Res , vol.41 , Issue.4 , pp. 569-579
    • Schwabe, T.1    Grimme, S.2
  • 30
    • 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
  • 33
    • 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): 664-672.
    • (2008) Chirality , vol.20 , Issue.5 , pp. 664-672
    • Polavarapu, P.L.1
  • 34
    • 84867882094 scopus 로고    scopus 로고
    • Molecular structure determination using chiroptical spectroscopy: Where we may go wrong?
    • Polavarapu PL,. Molecular structure determination using chiroptical spectroscopy: where we may go wrong? Chirality 2012; 24: 909-920.
    • (2012) Chirality , vol.24 , pp. 909-920
    • Polavarapu, P.L.1
  • 35
    • 80052221566 scopus 로고    scopus 로고
    • (+)-Flavipucine, the missing member of the pyridione epoxide family of fungal antibiotics
    • Loesgen S, Bruhn T, Meindl K, Dix I, Schulz B, Zeeck A, Bringmann G,. (+)-Flavipucine, the missing member of the pyridione epoxide family of fungal antibiotics. Eur J Org Chem. 2011; 2011 (26): 5156-5162.
    • (2011) Eur J Org Chem. , vol.2011 , Issue.26 , pp. 5156-5162
    • Loesgen, S.1    Bruhn, T.2    Meindl, K.3    Dix, I.4    Schulz, B.5    Zeeck, A.6    Bringmann, G.7
  • 36
    • 84864226034 scopus 로고    scopus 로고
    • Vibrational circular dichroism versus optical rotation dispersion and electronic circular dichroism for diastereomers: The stereochemistry of 3-(1′-hydroxyethyl)-1-(3′-phenylpropanoyl)-azetidin-2-one
    • Gussem ED, Bultinck P, Feledziak M, Marchand-Brynaert J, Stevens CV, Herrebout W,. Vibrational circular dichroism versus optical rotation dispersion and electronic circular dichroism for diastereomers: the stereochemistry of 3-(1′-hydroxyethyl)-1-(3′-phenylpropanoyl)-azetidin-2-one. Phys Chem Chem Phys 2012; 14 (24): 8562-8571.
    • (2012) Phys Chem Chem Phys , vol.14 , Issue.24 , pp. 8562-8571
    • Gussem, E.D.1    Bultinck, P.2    Feledziak, M.3    Marchand-Brynaert, J.4    Stevens, C.V.5    Herrebout, W.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.