Evaluation of Several Computational Methods for the Purpose of Predicting the Structure of a Dinuclear Zinc(II) Complex
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概要
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The molecular structure of a dinuclear zinc(II) complex was optimized by several computational methods, including ab initio 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.
- 2008-03-15
著者
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SAKIYAMA Hiroshi
Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
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KAZAMA Akito
Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
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SUZUKI Satoshi
Computer-Aided-Chemistry Laboratory
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NISHIDA Yuzo
Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
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Nishida Yuzo
Dep. Of Material And Biological Chemistry Fac. Of Sci. Yamagata Univ.
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Nishida Yuzo
Department Of Chemistry Faculty Of Science Yamagata University
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Kazama Akito
Department Of Material And Biological Chemistry Faculty Of Science Yamagata University
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Sakiyama Hiroshi
Department Of Material And Biological Chemistry Faculty Of Science Yamagata University
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Sakiyama Hiroshi
Department Of Chemistry Faculty Of Science Kyushu University
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Suzuki Satoshi
Computer-aided Chemistry Laboratory
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