Magnetic Interaction Via β-Hydrogen Atoms in Tempo Derivatives

Takashi Kawakami Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Akifumi Oda Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Sadamu Takeda Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560, Japan; Institute for Molecular Science, Myodaiji, Okazaki, 444, Japan

Wasuke Mori Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560, Japan; Department of Chemistry, Faculty of Science, Kanagawa University, Hiratsuka, Kanagawa, 259-12, Japan

Takayuki Ishida Department of Applied Physics and Chemistry, The University of Electro-Communications, Chofu, Tokyo, 182, Japan

Masanori Yasui Department of Applied Physics and Chemistry, The University of Electro-Communications, Chofu, Tokyo, 182, Japan

Fujiko Iwasaki Department of Applied Physics and Chemistry, The University of Electro-Communications, Chofu, Tokyo, 182, Japan

Takashi Nogami Department of Applied Physics and Chemistry, The University of Electro-Communications, Chofu, Tokyo, 182, Japan

Kizashi Yamaguchi Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560, Japan

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Abstract

Theoretical studies of the ferromagnetic property of phenyl-CH=N-TEMPO were carried out. The effective exchange integrals (J _ab) were calculated for the nearest neighbour molecules in the crystal and the ferromagnetic interaction was revealed. To study the role of the hydrogen atoms, modified pair models were considered. It was concluded that the bridged β-hydrogen atoms dominantly contribute to the ferromagnetic interaction in the phenyl-CH=N-TEMPO crystal.

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Magnetic Interaction Via β-Hydrogen Atoms in Tempo Derivatives

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