Several Molecular Orbital Computations for a Dinuclear Nickel(II) Complex

Hiroshi SAKIYAMAa*, Masato OSHIMAb, Satoshi SUZUKIc and Yuzo NISHIDAa

aDepartment of Material and Biological Chemistry, Faculty of Science, Yamagata University
Kojirakawa 1-4-12, Yamagata 990-8560, Japan
bDepartment of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University
Iiyama 1583, Atsugi, Kanagawa 243-0297, Japan
cComputer-Aided Chemistry Laboratory
Karasaki 4-203, Kariya, Aichi 448-0039, Japan

(Received: October 24, 2008; Accepted for publication: May 7, 2009)

  The molecular structure of a dinuclear nickel(II) complex was optimized by several computational methods, including ab initio, DFT, and semi-empirical methods. The computed structures were compared with crystallographically obtained structures. All the DFT methods reproduced the crystal structures well, and the B3LYP and LC-BLYP methods were better than the others. None of the semi-empirical methods gave a reasonable structure. All the reasonable structures were obtained by assuming the quintet state, which was consistent with the ferromagnetic exchange interaction.

キーワード: Structural optimization, Dinuclear nickel(II) complex, Ab initio, DFT, Semi-empirical, Magnetic property

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