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

✍ Scribed by Chao-qun Yuan; Zheng-he Peng; Qing-cai Pan; Dao-cong Li; Yu-fang Shen

Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
194 KB
Volume
789
Category
Article
ISSN
0022-2860

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✦ Synopsis

The complete vibrational spectra analysis and electronic spectra in several solvents of the title complex Cu(mnt)(5-NO 2 -phen) (mntZ maleonitriledithiolate, 5-NO 2 -phenZ5-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.

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