Through-Bond and Through-Space Interactions of Organic Radicals Coupled by m-Phenylene

Kazunari Yoshizawa, Takao Kuga, Tohru Sato, Masashi Hatanaka, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

14 引用 (Scopus)

抄録

Through-bond and through-space magnetic interactions in tricarbene and its related triradicals coupled through m-phenylene units are discussed with a semiempirical molecular orbital method including configuration interactions (PM3-CI method). The high-spin (HS) and low-spin (LS) states have quite similar geometries, but the methylene bridging angle is larger in the HS states. The HS states of these lie well below the corresponding LS states, except for one which contains nitroxide and aminiumyl radicals. Instability of the HS state of the heteroatomic system is a consequence of significant mixing between NBMOs and benzene elg-type orbitals, which can be explained in terms of simple perturbation theory. The energy difference between the HS and LS states is not explicitly influenced by the conformation of the molecules examined. This shows that such conformations have little effect on the magnetic properties in possible polymer ferromagnets which contain m-phenylene coupling units, as far as the second nearest neighbor interaction.

元の言語英語
ページ(範囲)3443-3450
ページ数8
ジャーナルBulletin of the Chemical Society of Japan
69
発行部数12
DOI
出版物ステータス出版済み - 1 1 1996

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Conformations
Molecular orbitals
Benzene
Magnetic properties
Polymers
Molecules
Geometry
nitroxyl

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

これを引用

Through-Bond and Through-Space Interactions of Organic Radicals Coupled by m-Phenylene. / Yoshizawa, Kazunari; Kuga, Takao; Sato, Tohru; Hatanaka, Masashi; Tanaka, Kazuyoshi; Yamabe, Tokio.

:: Bulletin of the Chemical Society of Japan, 巻 69, 番号 12, 01.01.1996, p. 3443-3450.

研究成果: ジャーナルへの寄稿記事

Yoshizawa, Kazunari ; Kuga, Takao ; Sato, Tohru ; Hatanaka, Masashi ; Tanaka, Kazuyoshi ; Yamabe, Tokio. / Through-Bond and Through-Space Interactions of Organic Radicals Coupled by m-Phenylene. :: Bulletin of the Chemical Society of Japan. 1996 ; 巻 69, 番号 12. pp. 3443-3450.
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