Ab initio through-space/bond interaction analysis of the long C-C bonds in Bi(anthracene-9,10-dimethylene) photoisomers

Yuuichi Orimoto, Yuriko Aoki

研究成果: Contribution to journalArticle査読

15 被引用数 (Scopus)

抄録

The bi(anthracene-9,10-dimethylene) photoisomer has remarkably long C-C single bonds. To examine the lengthening of the C-C bond, we propose a novel procedure for quantitatively analyzing orbital interactions in a molecule at the level of the ab initio molecular orbital method. In this procedure, we can cut off the specific through-space/bond interactions in a molecule by artificially increasing the absolute magnitude of the exponents in a Gaussian function. Then, the spatial orbital interactions were perfectly cut off, and, each term that makes up the total energy, that is, the nuclear-electron attractions, the electron-electron repulsions, and the nuclear-nuclear repulsions cancel each other. Several model molecules of the photoisomer were analyzed by this procedure. It was found that the orbital interaction between the p orbital on the benzene ring and the σ* orbital on the C-C bond in question, σ → σ* electron transfer through π orbital, weakens the C-C bond efficiently when these orbitals were located in the "periplanar" conformation.

本文言語英語
ページ(範囲)456-467
ページ数12
ジャーナルInternational Journal of Quantum Chemistry
86
5
DOI
出版ステータス出版済み - 2 15 2002
外部発表はい

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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