title: Systematic characterization on electronic structures and spectra for a series of complexes, M(IDB)Cl2 (M = Mn, Fe, Co, Ni, Cu and Zn): a theoretical study.
abstract: Theoretical studies on the coordination stabilities, spectra and DNA-binding trend for the series of metal-varied complexes, M(IDB)Cl2 (M = Mn, Fe, Co, Ni, Cu and Zn; IDB = N, N-bis(2-benzimidazolylmethyl) amine), have been carried out by using the DFT/B3LYP method and PCM model. The calculated coordination stabilities (S) for these complexes present a trend of S(Ni) > S(Co) > S(Fe) > S(Cu) > S(Zn) > S(Mn). It has been estimated from the molecular orbital energies of the complexes that the DNA-binding affinities (A) of the complexes are in the order of A(Zn) < A(Mn) < A(Fe) approximately A(Co) < A(Ni) < A(Cu). The studied results indicate that the Cu, Ni and Co complexes with large coordination stabilities present the low virtual orbitals, consequently yielding to the favorable DNA-binding affinities. The spectral properties of excitation energies and oscillator strengths for M(IDB)Cl2 in the ultraviolet region were calculated by TD-DFT/B3LYP method.
authors.affiliation: College of Chemistry, Beijing Normal University, 19# Xinjiekouwai street, Haidian district, Beijing 100875, People's Republic of China.
authors.forename: Yanyan
authors.initials: Y
authors.lastname: Zhu
authors.forename: Zhanfen
authors.initials: Z
authors.lastname: Chen
authors.forename: Zijian
authors.initials: Z
authors.lastname: Guo
authors.forename: Yan
authors.initials: Y
authors.lastname: Wang
authors.forename: Guangju
authors.initials: G
authors.lastname: Chen
mesh_terms: D000588:Amines / Q000737:chemistry*; D004583:Electrons; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D012997:Solvents; D013056:Spectrophotometry, Ultraviolet; D013816:Thermodynamics
chemical_list: D000588:Amines; D008670:Metals; D012997:Solvents