Synthesis, X-ray studies, spectroscopic characterization and DFT calculations of p-tolylimido rhenium(V) complexes bearing an imidazole-based ligand

摘要

Novel p-tolylimido rhenium(V) complexes [Re(p-NC_6H _4CH_3)X_2(hpb)(PPh_3)] and [Re(p-NC_6H_4CH_3)(hpb)_2(PPh _3)]X (X = Cl, Br) have been obtained in the reactions of [Re(p-NC_6H_4CH_3)X_3(PPh _3)_2] with 2-(2-hydroxyphenyl)-1H-benzimidazole (Hhpb). The compounds were identified by elemental analysis IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structures of the complex [Re(p-NC 6H_4CH_3)Cl_2(hpb)(PPh_3)] and the cation [Re(p-NC_6H_4CH_3)(hpb) _2(PPh_3)]~+ have been calculated with the density functional theory (DFT) method. Additional information about binding in the [Re(p-NC_6H_4CH_3)Cl_2(hpb)(PPh _3)] and [Re(p-NC_6H_4CH_3)(hpb) _2(PPh_3)]+ has been obtained by NBO analysis. The electronic spectra of [Re(p-NC_6H_4CH _3)Cl_2(hpb)(PPh_3)] and [Re(p-NC _6H_4CH_3)(hpb)_2(PPh_3)]Cl were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ.