Several molecular orbital computations for a dinuclear nickel(2) complex

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  • SAKIYAMA Hiroshi
    Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
  • OSHIMA Masato
    Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University
  • SUZUKI Satoshi
    Computer-Aided Chemistry Laboratory
  • NISHIDA Yuzo
    Department of Material and Biological Chemistry, Faculty of Science, Yamagata University

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

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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.

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