title: Bent and planar structures of μ-η²:η²-N₂ dinuclear early transition metal complexes.
abstract: This work studied the bent and planar structures of M2N2 cores of a series of dinuclear early transition-metal complexes (M = Zr, Hf, Nb, Ta, Mo and W) containing a side-on bridging dinitrogen ligand using DFT method. The calculated results propose three key factors favoring a bent structure: (1) the availability of a single electron in the metal centers which leads to the bonding interaction between two metal atoms, (2) no remarkable steric effect around the metal centers, and (3) the cis conformation of the ligands in the dinitrogen dinuclear complexes. In addition, the bent and planar structures of M2N2 could be transformed into each other if the steric hindrance was slight.
authors.affiliation: State Key Laboratory of Chemical Resource Engineering, Institute of Materia Medica, College of Science, Beijing University of Chemical Technology, Beijing 100029b, PR China. leim@mail.buct.edu.cn.
authors.forename: Xuelu
authors.initials: X
authors.lastname: Ma
authors.forename: Yanhui
authors.initials: Y
authors.lastname: Tang
authors.forename: Ming
authors.initials: M
authors.lastname: Lei
mesh_terms: D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D008024:Ligands; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D028561:Transition Elements / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D008024:Ligands; D008670:Metals; D028561:Transition Elements