Evaluation of Several Computational Methods for the Purpose of Predicting the Structure of a Dinuclear Zinc(II) Complex
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The molecular structure of a dinuclear zinc(II) complex was optimized by several computational methods, including <I>ab initio</I> methods, a DFT method, semi-empirical methods, and molecular mechanics methods. The computed structures were compared with a crystallographically obtained structure. The B3LYP/LANL2DZ method could reproduce the crystal structure well, and an axial-elongation tendency around the zinc(II) ion was also reproduced. The resulting structure could be improved by the MP2/3-21G method, indicating the importance of the configuration interaction. Among the semi-empirical methods, only the PM5 and the PM6 could reproduce the crystal structure. For molecular mechanics methods, applicable parameter sets could be determined to reproduce the crystal structure.
- Journal of Chemical Software
Journal of Chemical Software 7(1), 27-32, 2008-03-15
Society of Computer Chemistry, Japan