Spectroscopic and theoretical studies on cobalt(II) complex of maleonitriledithiolate and 5-nitro-1,10-phenanthroline

摘要

The molecular structure, electronic and infrared spectroscopic properties of the title complex Co(mnt)(5-NO2-phen) (mnt(2-)=maleonitriledithiolate, 5 -NO2-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. (c) 2006 Elsevier B.V. All rights reserved.