Liu Yangmei, Pan Qingcai, Peng Zhenghe, Li Daocong, Zhou Yunhong
Department of Chemistry, Wuhan University, Wuhan, 430072 Hubei, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Sep;68(1):78-84. doi: 10.1016/j.saa.2006.11.004. Epub 2006 Nov 12.
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.
