Ferromagnetic coupling through m-phenylene. Molecular and crystal orbital study

Kazunari Yoshizawa, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

34 引用 (Scopus)

抄録

As a study of organic ferromagnetism in a one-dimensional system, magnetic interaction between radical centers through a m-phenylene coupling unit is considered on the basis of the molecular orbital (MO) and the crystal orbital (CO) methods. The semiempirical MO calculations for dimer models show that the exchange integral between radical centers such as C-H, N, N•+-H, and N-O through the m-phenylene coupling unit is positive both in the unrestricted Hartree-Fock (UHF) approach and in the configuration interaction (CI) approach. Although the UHF and the CI methods predicted quite similar triplet geometries, the UHF method was found to overestimate the preference for the triplet states. Moreover, the CO calculations with the UHF method gave a theoretical background for the realization of a ground state with macroscopic spin alignment on the one-dimensional model chains.

元の言語英語
ページ(範囲)1851-1855
ページ数5
ジャーナルJournal of Physical Chemistry
98
発行部数7
DOI
出版物ステータス出版済み - 1 1 1994
外部発表Yes

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Orbital calculations
Molecular orbitals
configuration interaction
molecular orbitals
orbitals
Crystals
Ferromagnetism
Dimers
Ground state
ferromagnetism
atomic energy levels
crystals
alignment
dimers
ground state
Geometry
geometry
interactions

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

これを引用

Ferromagnetic coupling through m-phenylene. Molecular and crystal orbital study. / Yoshizawa, Kazunari; Tanaka, Kazuyoshi; Yamabe, Tokio.

:: Journal of Physical Chemistry, 巻 98, 番号 7, 01.01.1994, p. 1851-1855.

研究成果: ジャーナルへの寄稿記事

Yoshizawa, Kazunari ; Tanaka, Kazuyoshi ; Yamabe, Tokio. / Ferromagnetic coupling through m-phenylene. Molecular and crystal orbital study. :: Journal of Physical Chemistry. 1994 ; 巻 98, 番号 7. pp. 1851-1855.
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