Evaluation of Several Computational Methods for the Purpose of Predicting the Structure of a Dinuclear Zinc(II) Complex

Hiroshi SAKIYAMAa*, Akito KAZAMAa, Satoshi SUZUKIb and Yuzo NISHIDAa

aDepartment of Material and Biological Chemistry, Faculty of Science, Yamagata University
Kojirakawa 1-4-12, Yamagata 990-8560, Japan
bComputer-Aided-Chemistry Laboratory
Karasaki 4-203, Kariya, Aichi 448-0039, Japan

(Received: July 12, 2007; Accepted for publication: February 4, 2008; Advance publication: February 26, 2008)

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.

Keywords: Structural optimization, Dinuclear zinc(II) complex, Ab initio, DFT, Semi-empirical, Molecular mechanics

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