title: Synthesis, characterization, and theoretical studies of group 4 amido hydrotris(pyrazolyl)borate complexes.
abstract: Titanium and zirconium amido complexes containing a hydrotris(pyrazolyl)borate (Tp) or hydrotris(3,5-dimethylpyrazolyl)borate (Tp*) ligand TpM(NMe(2))(3) (M = Ti, 1; M = Zr, 2) and Tp*M(NMe(2))(3) (M = Ti, 3; M = Zr, 4) were prepared by the reactions of M(NMe(2))(3)Cl (M = Ti, Zr) with sodium hydridotris(pyrazol-1-yl)borate and potassium hydridotris(3,5-dimethylpyrazol-1-yl)borate, respectively. The structures of 1, 2, and 4.CH(2)Cl(2) were determined by X-ray diffraction and show octahedral coordination geometry around the metal centers. Density functional theory calculations at the B3PW91 level were performed to understand the orientations and the rotational behavior of amido ligands in these metal complexes.
authors.affiliation: Department of Chemistry, The University of Tennessee, Knoxville, TN 37996, USA.
authors.forename: Hu
authors.initials: H
authors.lastname: Cai
authors.forename: Wai Han
authors.initials: WH
authors.lastname: Lam
authors.forename: Xianghua
authors.initials: X
authors.lastname: Yu
authors.forename: Xiaozhan
authors.initials: X
authors.lastname: Liu
authors.forename: Zhong-Zhi
authors.initials: ZZ
authors.lastname: Wu
authors.forename: Tianniu
authors.initials: T
authors.lastname: Chen
authors.forename: Zhenyang
authors.initials: Z
authors.lastname: Lin
authors.forename: Xue-Tai
authors.initials: XT
authors.lastname: Chen
authors.forename: Xiao-Zeng
authors.initials: XZ
authors.lastname: You
authors.forename: Ziling
authors.initials: Z
authors.lastname: Xue