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Volumn , Issue 8, 1998, Pages 1491-1509

Structure/chiroptics relationships of planar chiral and helical molecules

Author keywords

Chirality; Circular dichroism; Cyclophanes; Strained molecules; Theoretical calculations

Indexed keywords


EID: 3042902336     PISSN: 1434193X     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1099-0690(199808)1998:8<1491::aid-ejoc1491>3.0.co;2-6     Document Type: Review
Times cited : (242)

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    • Okamoto, Y.1    Honda, S.2    Okamoto, I.3    Yuki, H.4    Murata, S.5    Noyori, R.6    Takaya, H.7
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    • [47a] H. Yuki, Y. Okamoto, I. Okamoto, J. Am. Chem. Soc. 1980, 102, 6356-6358; Y. Okamoto, S. Honda, I. Okamoto, H. Yuki, S. Murata, R. Noyori, H. Takaya, J. Am. Chem. Soc. 1981, 103, 6971-6973; Y. Okamoto, E. Yashima, Angew. Chem. 1998, 110, 1072-1095; Angew. Chem. Int. Ed. 1998, 37, 1020-1043.
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    • For an analysis of the electronic CD measured in oriented media see for example: H.-G. Kuball, A. Schönhofer in ref.[11o]
    • For an analysis of the electronic CD measured in oriented media see for example: H.-G. Kuball, A. Schönhofer in ref.[11o].
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    • note
    • 1 being the position vector of electron i. In the DFT/RPA approach the velocity form for μ + ̄, which is independent on the choice of the coordinate origin, is employed.
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    • unpublished
    • NDDO/S represents a reparametrized PM3 parameter set better suited for the description of excited states within a semiempirical CI framework: R. Kluck and S. Grimme, unpublished.
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    • note
    • The shift of the excitation energies introduced by this function is essentially zero for most valence states but accounts partially for the wrong asymptotic behavior of current DF potentials in the case of Rydberg states.
  • 211
  • 217
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    • The influence of the twisting angles on the CD of biaryl compounds using Boltzmann weighted rotatory strengths has been investigated at the semiempirical CNDO/S level: J. Fleischhauer, A. Koslowski, B. Kramer, E. Zobel, G. Bringmann, K.-P. Gulden, T. Ortmann, B. Peter, Z. Naturforsch., B. 1993, 48, 140-148; G. Bringmann, K.-P. Gulden, H. Busse, J. Fleischhauer, B. Kramer, E. Zobel, Tetrahedron 1993, 49, 3305-3312.
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    • Fleischhauer, J.1    Koslowski, A.2    Kramer, B.3    Zobel, E.4    Bringmann, G.5    Gulden, K.-P.6    Ortmann, T.7    Peter, B.8
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    • The influence of the twisting angles on the CD of biaryl compounds using Boltzmann weighted rotatory strengths has been investigated at the semiempirical CNDO/S level: J. Fleischhauer, A. Koslowski, B. Kramer, E. Zobel, G. Bringmann, K.-P. Gulden, T. Ortmann, B. Peter, Z. Naturforsch., B. 1993, 48, 140-148; G. Bringmann, K.-P. Gulden, H. Busse, J. Fleischhauer, B. Kramer, E. Zobel, Tetrahedron 1993, 49, 3305-3312.
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    • Bringmann, G.1    Gulden, K.-P.2    Busse, H.3    Fleischhauer, J.4    Kramer, B.5    Zobel, E.6
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    • and refs. therein
    • 3) not equal to zero (see e.g.: L. Ernst, Liebigs Ann. 1995, 13-17, and refs. therein).
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    • Ernst, L.1
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    • Dendrimers containing chiral [2.2]paracyclophanes
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    • Issberner, J.1    Böhme, M.2    Grimme, S.3    Nieger, M.4    Paulus, W.5    Vögtle, F.6
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    • note
    • The DFT/RPA data described here differ only slightly from the DFT/SCI data published in ref.[38].
  • 238
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    • note
    • 3) electron-density envelope (HF-SCF/ VDZP) for the substituent saturated by a hydrogen atom (e.g. methane for methyl).
  • 240
    • 3042922075 scopus 로고    scopus 로고
    • note
    • Experimentally, the CD spectra of 31b and 31c with additional methyl groups in positions 1 and 18 have been observed. However, these groups influence the CD not significantly so that we discuss here the compounds 31e-g investigated theoretically.
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    • Diploma Thesis, University of Bonn
    • [91b] B. Kiupel, Diploma Thesis, University of Bonn, 1997.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.