Abstract
The molecular structure, electronic and infrared spectroscopic properties of 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 non-empirical density functional theory (DFT) methods, the gaseous molecular geometry of the complex was optimized and corresponding vibrational spectra was obtained. A complete assignment to the IR spectra of such a complicated molecule has been exhibited. And the established scientific method could give a complete and accurate analysis about the vibrational spectra of this complex. 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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