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

The complete vibrational spectra analysis and electronic spectra in several solvents of the title complex Cu(mnt)(5-NO2-phen) (mnt=maleonitriledithiolate, 5-NO2-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 C1 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.