Prediction of vibrational circular dichroism spectra using density functional theory: Camphor and fenchone

Journal of the American Chemical Society

Volumn 118, Issue 26, 1996, Pages 6327-6328

  Devlin, F J ^a   Stephens, P J ^a   Cheeseman, J R ^b   Frisch, M J ^b  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b Lorentzian Incorporated   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1,3,3 TRIMETHYL 2 NORCAMPHANONE; CAMPHOR; UNCLASSIFIED DRUG;

ARTICLE; CIRCULAR DICHROISM; DRUG STRUCTURE; THEORY;

EID: 0030018579     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja961219+     Document Type: Article

References (25)

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9. See, for example: Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623. Devlin, F. J.; Finley, J. W.; Stephens, P. J.; Frisch, M. J. J. Phys. Chem. 1995, 99, 17359.
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23. Calculated frequencies are greater than experimental frequencies due to both calculational error and anharmonicity; see: Finley, J. W.; Stephens, P. J. J. Mol. Struct.: THEOCHEM 1995, 357, 225.
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