Spectroscopic and theoretical studies on cobalt (II) complex of maleonitriledithiolate and 5-nitro-1,10-phenanthroline.
The molecular structure, electronic and infrared spectroscopic properties of the title complex Co(mnt)(5-NO(2)-phen) (mnt(2-) = maleonitriledithiolate, 5-NO(2)-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.
Liu
Yangmei
Y
Department of Chemistry, Wuhan University, Wuhan, 430072 Hubei, China.
Pan
Qingcai
Q
Peng
Zhenghe
Z
Li
Daocong
D
Zhou
Yunhong
Y
D003035:Cobalt / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D008024:Ligands; D008956:Models, Chemical; D008962:Models, Theoretical; D008968:Molecular Conformation; D015394:Molecular Structure; D010618:Phenanthrolines / Q000737:chemistry*; D011485:Protein Binding; D012997:Solvents / Q000737:chemistry; D013055:Spectrophotometry, Infrared / Q000379:methods*; D017550:Spectroscopy, Fourier Transform Infrared; D013438:Sulfhydryl Compounds / Q000737:chemistry*; D014466:Ultraviolet Rays
C524452:5-nitro-1,10-phenanthroline; D008024:Ligands; D010618:Phenanthrolines; D012997:Solvents; D013438:Sulfhydryl Compounds; C459462:maleinitriledithiolate; D003035:Cobalt; C025205:1,10-phenanthroline