Abstract
The molecular structure, electronic and infrared spectroscopic properties for the title complex Co(mnt)(5-NO 2-phen) (mnt 2− = maleonitriledithiolate, 5-NO 2-phen = 5-nitro-1,10-phenanthroline) were studied in this paper. With semi-empirical PM3 and non-empirical density functional theory (DFT) methods, the gaseous molecular geometry of the complex was optimized and corresponding vibrational spectra was obtained. The calculated results of structure and frequency from DFT were more reasonable than those from PM3, and the two methods were both agreed with the experimental values. A complete assignment to the IR spectra of such a complicated molecule has been exhibited. An electronic spectra was calculated by ZINDOS/S method. The results showed that the calculated values agreed with the observed ones.
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