Quantum chemical interpretation of different types of exchange magnetic interactions in dinuclear copper azomethine chelates
作者： KV Bozhenko , SM Aldoshin , VI Minkin , AD Garnovskii , IS Vasilchenko
DOI: 10.1007/S11172-010-0140-1
关键词: Dibasic acid 、 Chelation 、 Quantum chemical 、 Inorganic chemistry 、 Copper 、 Ferromagnetism 、 Chemistry 、 Density functional theory 、 Antiferromagnetism 、 Crystallography 、 Coordination complex
摘要: B3LYP/LANL2DZ calculations of two series isomeric dinuclear copper chelates based on the tridentate dibasic salicylaldimines from aromatic and heterocyclic amines were performed. According to calculations, complexes with N,N-or S,S-donor atoms in exchange fragment are mainly characterized by ferromagnetic exchange, whereas formation O, O-bridging fragments leads antiferromagnetic spin-spin interaction.
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