title: Spectroscopic and theoretical studies on cobalt (II) complex of maleonitriledithiolate and 5-nitro-1,10-phenanthroline.
abstract: 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.
authors.affiliation: Department of Chemistry, Wuhan University, Wuhan, 430072 Hubei, China.
authors.forename: Yangmei
authors.initials: Y
authors.lastname: Liu
authors.forename: Qingcai
authors.initials: Q
authors.lastname: Pan
authors.forename: Zhenghe
authors.initials: Z
authors.lastname: Peng
authors.forename: Daocong
authors.initials: D
authors.lastname: Li
authors.forename: Yunhong
authors.initials: Y
authors.lastname: Zhou
mesh_terms: 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
chemical_list: C524452:5-nitro-1,10-phenanthroline; D008024:Ligands; D010618:Phenanthrolines; D012997:Solvents; D013438:Sulfhydryl Compounds; C459462:maleinitriledithiolate; D003035:Cobalt; C025205:1,10-phenanthroline