Abstract
The molecular structure and binding, as well as infrared and electronic spectroscopic properties for the title complex Cu(mnt)(dmbpy)(mnt 2− = maleonitriledithiolate, dmbpy = 4,4′-dimethyl-2,2′-bipyridine) were studied in this paper. With semi-empirical PM3 and non-empirical DFT (B3LYP/6-311G*) methods, the molecular geometry of the complex was optimized and corresponding vibrational spectra in the gaseous state were obtained. The calculated results derived from DFT were more reasonable than those from PM3. The point group of Cu(mnt)(dmbpy) in isolated gaseous state was C 2, in which Cu II adopted a distorted tetrahedral geometry and the dihedral angle between the N 2Cu and S 2Cu planes was about 29.814°. And a complete assignment to the IR spectra of such a complicated molecule was exhibited. With ZINDO/S method an electronic spectrum was calculated. The results showed that the calculated values generally agreed with the observed ones. And a detailed explain was made on its electronic spectra.
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