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Theoretical Approaches to Molecular Magnetism II: No-Overlap and Orientation Principles for Ferromagnetic Interactions

 

作者: Takashi Kawakami,   Shusuke Yamanaka,   Hidemi Nagao,   Wasuke Mori,   Mikmaru Kamachi,   Kizashi Yamaguchi,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  (Taylor Available online 1995)
卷期: Volume 272, issue 1  

页码: 117-129

 

ISSN:1058-725X

 

年代: 1995

 

DOI:10.1080/10587259508055279

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

No-overlap and orientation principles for ferromagnetic interactions between organic radicals were derived on the basis of approximately spin-projected UMP4(2) and UCC SD(T)/4-31G computations for several typical radical pairs. Ferromagnetic intermolecular interactions are feasible at T-shape and rhombus conformations in parallel interplane orientations for radical pairs because of no-overlap between π*-type SOMOs (no kinetic exchange) and nonzero-potential exchange via the SOMO-SOMO through-space contact, whereas antiferromagnetic kinetic exchange interactions are predominant at many other conformations.

 

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