(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.
$B%-!<%o!<%I(B: Structural optimization, Dinuclear nickel(II) complex, Ab initio, DFT, Semi-empirical, Magnetic property
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