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Ab initio calculations of the magnetic exchange coupling in sulfur-bridged binuclear Ni(II) complexes

✍ Scribed by K. Fink; C. Wang; V. Staemmler

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 220 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:5<633::aid-qua29>3.0.co;2-1

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✦ Synopsis

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 complexes are ferromagnetic for NiSNi angles between 85Њ and 100Њ and antiferromagnetic for smaller and larger angles. The superexchange mechanism is analyzed, and a comparison with oxygen-bridged complexes and experimental data is performed.

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