Ab initio MO analysis of interaction paths between radicals in ferromagnetic organic systems

Yuuichi Orimoto, Takahiro Imai, Kazunari Naka, Yuriko Aoki

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

Interaction path analyses for π-conjugated organic systems were performed at the ab initio molecular orbital level to examine the relationship between inter-radical interactions and the high-spin stability of the system. It was found that the high-spin stability results from through-bond interactions between radicals, not from through-space interactions, in relation to the stabilization of a low-spin state due to the effects of electron correlation. Lijmin value for estimating the mixing of nonbonding molecular orbitals well predicted the relationship between the through-bond interactions and the high-spin stability. Furthermore, molecular orbital calculations revealed that the all-trans type interaction path between radicals produces long-range exchange interactions, and the additivity of high-spin stability is observed by keeping short-range through-bond interaction paths.

Original languageEnglish
Pages (from-to)5803-5808
Number of pages6
JournalJournal of Physical Chemistry A
Volume110
Issue number17
DOIs
Publication statusPublished - May 4 2006

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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