Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Theoretical Analysis of Optical Rotatory Power of Methylcyclohexanone with Treatment of Conformational Equilibria
Tomoyasu NakamuraYasumasa J. I’Haya
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1976 Volume 49 Issue 12 Pages 3461-3465

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Abstract

Optical rotational strength for the n-π* transition of (R)-3-methylcyclohexanone is calculated by the CNDO/2 and INDO methods and compared with the observed values at 81 and 300 K, taking account of conformational equilibria. The conformer species are chosen so that they have minimal potential energies, the potential energy surface being estimated with a non-bonded interaction approximation. Excited state wave functions are improved by a model potential method. The ratio of the rotational strengths at 81 and 300 K, each of them being calculated as a statistical average of the rotational strengths of four conformers, is in good agreement with the corresponding observed value.

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