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

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)456-467
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume86
Issue number5
DOIs
Publication statusPublished - Feb 15 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Ab initio through-space/bond interaction analysis of the long C-C bonds in Bi(anthracene-9,10-dimethylene) photoisomers'. Together they form a unique fingerprint.

Cite this