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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