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Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals Volume 342, 2000 - Issue 1
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Original Articles

Theoretical Study on Magnetic Interactions of Mn-π Conjugated System

Yu Takano Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan
,
Tomohisa Soda Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan
,
Yasutaka Kitagawa Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan
,
Taku Onishi Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan
,
Yasunori Yoshioka Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan
&
Kizashi Yamaguchi Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan
Pages 291-296 | Published online: 24 Sep 2006
 
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Abstract

Magnetic interaction of Mn-π conjugated system, especially Mn(II)2-py-rimidine was investigated by the ab initio UHF, post-UHF, and DFT approximations. The calculated effective exchange integrals (Jab ) are negative, even though the m-phenylene type bridge is employed. This indicates that the superexchange effect plays a predominant role to determine the sign of Jab in Mn-π conjugated systems.

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