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Stereochemical Studies of Odorous 2-Substituted-3(2 H )-furanones by Vibrational Circular Dichroism

โœ Scribed by Emura, Makoto; Yaguchi, Yoshihiro; Nakahashi, Atsufumi; Sugimoto, Daisuke; Miura, Nobuaki; Monde, Kenji


Book ID
126219043
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
967 KB
Volume
57
Category
Article
ISSN
0021-8561

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A new, locally distributed-origin gauge (LDO) model for calculating vibrational circular dichroism intensity, which requires only unperturbed, non-localized, ground-state electronic wavefunctions, is formulated. Implementation of the model at the ab initio level yields VCD intensities for (S, S)-oxi