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

Abstract

The complete vibrational spectra analysis and electronic spectra in several solvents of the title complex Cu(mnt)(5-NO 2-phen) (mnt=maleonitriledithiolate, 5-NO 2-phen=5-nitro-1,10-phenanthroline) were reported in this paper. The molecular geometry and binding were studied in detail by both PM3 and DFT (B3LYP/3-21G*) methods. DFT method gave better results than PM3. DFT calculated results showed that the point group of the complex in isolated gaseous state was C 1 and the basic molecular structure was of a distorted square plane around the Cu(II) center. Based on the optimized geometry structure by DFT, the vibrational spectra and electronic spectra were obtained by DFT and ZINDO/S method, respectively.