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Toward the Prediction of Magnetic Coupling in Molecular Systems: Hydroxo- and Alkoxo-Bridged Cu(II) Binuclear Complexes

โœ Scribed by Ruiz, Eliseo; Alemany, Pere; Alvarez, Santiago; Cano, Joan


Book ID
120984318
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
174 KB
Volume
119
Category
Article
ISSN
0002-7863

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Ab initio calculations of the magnetic e
โœ K. Fink; C. Wang; V. Staemmler ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 220 KB ๐Ÿ‘ 2 views

The geometry dependence of the exchange integrals and the total energies of sulfur-bridged complexes of the types L NiSNiL , L NiS NiL , and 5 5 4 2 4 L NiS NiL is studied by quantum chemical ab initio methods. The linear monobridged 3 3 3 complex is antiferromagnetic, the bi-and triply-bridged com