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Ab initio calculations of the magnetic exchange coupling in sulfur‐bridged binuclear Ni(II) complexes
Author(s) -
Fink K.,
Wang C.,
Staemmler V.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:5<633::aid-qua29>3.0.co;2-1
Subject(s) - superexchange , ab initio , antiferromagnetism , chemistry , ferromagnetism , ab initio quantum chemistry methods , sulfur , quantum chemical , computational chemistry , coupling (piping) , crystallography , molecular physics , condensed matter physics , physics , molecule , materials science , organic chemistry , metallurgy
The geometry dependence of the exchange integrals and the total energies of sulfur‐bridged complexes of the types L 5 NiSNiL 5 , L 4 NiS 2 NiL 4 , and L 3 NiS 3 NiL 3 is studied by quantum chemical ab initio methods. The linear monobridged complex is antiferromagnetic, the bi‐ and triply‐bridged complexes are ferromagnetic for NiSNi angles between 85° and 100° and antiferromagnetic for smaller and larger angles. The superexchange mechanism is analyzed, and a comparison with oxygen‐bridged complexes and experimental data is performed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 633–641, 1997