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Ab Initio Calculations of the Trigonal and Zero-Field Splittings in Trischelated Diketonato Complexes of Trivalent Chromium

✍ Scribed by Ribbing, Carl; Pierloot, Kristine; Ceulemans, Arnout


Book ID
126988946
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
175 KB
Volume
37
Category
Article
ISSN
0020-1669

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Quantum chemical ab initio calculations have been performed for the magnetic exchange coupling in three linear oxo-bridged heterobinuclear transition-metal Ε½ . Ε½ . complexes of the form L M III -O-M III L with M , M s Ti, V, Cr. In order to 5 1 2 5 1 2 simplify the calculations, the terminal ligands