Synthesis, characterization, and theoretical studies of group 4 amido hydrotris(pyrazolyl)borate complexes

Hu Cai, Wai Han Lam, Xianghua Yu, Xiaozhan Liu, Zhongzhi Wu, Tianniu Chen, Zhenyang Lin, Xue Tai Chen, Xiao Zeng You, Ziling Xue

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Titanium and zirconium amido complexes containing a hydrotris(pyrazolyl)borate (Tp) or hydrotris(3,5-dimethylpyrazolyl)borate (Tp*) ligand TpM(NMe2)3 (M = Ti, 1; M = Zr, 2) and Tp*M(NMe2)3 (M = Ti, 3; M = Zr, 4) were prepared by the reactions of M(NMe2)3Cl (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·CH2Cl2 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.

Original languageEnglish (US)
Pages (from-to)3008-3015
Number of pages8
JournalInorganic Chemistry
Volume42
Issue number9
DOIs
StatePublished - May 5 2003

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Borates
borates
synthesis
Ligands
Coordination Complexes
Titanium
ligands
Density functional theory
Potassium
Metals
Sodium
metals
X ray diffraction
potassium
Geometry
titanium
sodium
density functional theory
hydrotris(pyrazolyl)borate
geometry

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

Synthesis, characterization, and theoretical studies of group 4 amido hydrotris(pyrazolyl)borate complexes. / Cai, Hu; Lam, Wai Han; Yu, Xianghua; Liu, Xiaozhan; Wu, Zhongzhi; Chen, Tianniu; Lin, Zhenyang; Chen, Xue Tai; You, Xiao Zeng; Xue, Ziling.

In: Inorganic Chemistry, Vol. 42, No. 9, 05.05.2003, p. 3008-3015.

Research output: Contribution to journalArticle

Cai, H, Lam, WH, Yu, X, Liu, X, Wu, Z, Chen, T, Lin, Z, Chen, XT, You, XZ & Xue, Z 2003, 'Synthesis, characterization, and theoretical studies of group 4 amido hydrotris(pyrazolyl)borate complexes', Inorganic Chemistry, vol. 42, no. 9, pp. 3008-3015. https://doi.org/10.1021/ic026063v
Cai, Hu ; Lam, Wai Han ; Yu, Xianghua ; Liu, Xiaozhan ; Wu, Zhongzhi ; Chen, Tianniu ; Lin, Zhenyang ; Chen, Xue Tai ; You, Xiao Zeng ; Xue, Ziling. / Synthesis, characterization, and theoretical studies of group 4 amido hydrotris(pyrazolyl)borate complexes. In: Inorganic Chemistry. 2003 ; Vol. 42, No. 9. pp. 3008-3015.
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AU - Cai, Hu

AU - Lam, Wai Han

AU - Yu, Xianghua

AU - Liu, Xiaozhan

AU - Wu, Zhongzhi

AU - Chen, Tianniu

AU - Lin, Zhenyang

AU - Chen, Xue Tai

AU - You, Xiao Zeng

AU - Xue, Ziling

PY - 2003/5/5

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N2 - Titanium and zirconium amido complexes containing a hydrotris(pyrazolyl)borate (Tp) or hydrotris(3,5-dimethylpyrazolyl)borate (Tp*) ligand TpM(NMe2)3 (M = Ti, 1; M = Zr, 2) and Tp*M(NMe2)3 (M = Ti, 3; M = Zr, 4) were prepared by the reactions of M(NMe2)3Cl (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·CH2Cl2 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.

AB - Titanium and zirconium amido complexes containing a hydrotris(pyrazolyl)borate (Tp) or hydrotris(3,5-dimethylpyrazolyl)borate (Tp*) ligand TpM(NMe2)3 (M = Ti, 1; M = Zr, 2) and Tp*M(NMe2)3 (M = Ti, 3; M = Zr, 4) were prepared by the reactions of M(NMe2)3Cl (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·CH2Cl2 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.

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