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The theory of vibrational circular dichroism: trans-1,2-dideuteriocyclobutane and propylene oxide

✍ Scribed by M.A. Lowe; P.J. Stephens; G.A. Segal

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 724 KB
Volume: 123
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)87023-3

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✦ Synopsis

A rigorous theory of vibrational rotational strengths was recently developed by Stephens. We report the first comparisons of calculations using this theory with experimental vibrational circular dichroism data. The theory is implemented using SCF MO electronic wavefunctions and a 4-31G basis set. The molecules studied are tr~s-1,2-dideute~~y~lobutane and propylene oxide. Encouraging agreement between theory and experiment is obtained.

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