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

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Molecular orbitals
interactions
Electron correlations
Orbital calculations
molecular orbitals
Exchange interactions
Stabilization
estimating
stabilization
electrons

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Ab initio MO analysis of interaction paths between radicals in ferromagnetic organic systems. / Orimoto, Yuuichi; Imai, Takahiro; Naka, Kazunari; Aoki, Yuriko.

In: Journal of Physical Chemistry A, Vol. 110, No. 17, 04.05.2006, p. 5803-5808.

Research output: Contribution to journalArticle

Orimoto, Yuuichi ; Imai, Takahiro ; Naka, Kazunari ; Aoki, Yuriko. / Ab initio MO analysis of interaction paths between radicals in ferromagnetic organic systems. In: Journal of Physical Chemistry A. 2006 ; Vol. 110, No. 17. pp. 5803-5808.
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