Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1238075 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2007 | 7 Pages |
Abstract
The molecular structure, electronic and infrared spectroscopic properties of the title complex Co(mnt)(5-NO2-phen) (mnt2− = 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Yangmei Liu, Qingcai Pan, Zhenghe Peng, Daocong Li, Yunhong Zhou,