Symmetry Rule for Predicting Bond Distortions in Conjugated Hydrocarbons
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概要
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A symmetry rule for predicting molecular shapes which is based on the second-order Jahn-Teller effect has been applied to the predictions of bond distortions in a number of nonalternant hydrocarbons in their ground and electronically excited states. In spite of the very crude approximation that only the lowest-lying excited state plays a dominant role in determining the energetically most favorable nuclear displacement, a fairly clear-cut criterion for molecular-symmetry reduction was obtained. The actual types of the most soft bond distortions, determined by examining the two-center components of transition densities, are in good agreement with the results of variable bond-length SCF MO calculations and available experimental results. The problem of symmetry reductions possible in large cyclic polyenes C<SUB>4<I>n</I>+2</SUB>H<SUB>4<I>n</I>+2</SUB> is briefly discussed.
- 公益社団法人 日本化学会の論文
著者
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Toyota Azumao
Department Of Chemistry Faculty Of Education Art And Science Yamagata University
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Nakajima Takeshi
Department of Chemistry Faculty of Science Tohoku University
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Fujii Sadao
Department of Chemistry, Faculty of Science, Tohoku University
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