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Citation: LI Zhang-Peng, XING Yong-Heng, ZHANG Yuan-Hong, BAI Feng-Ying, ZENG Xiao-Qing, GE Mao-Fa. Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate[J]. Acta Physico-Chimica Sinica, ;2009, 25(04): 741-746. doi: 10.3866/PKU.WHXB20090423 shu

Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate

1.
College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China; Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China

Received Date: 31 October 2008
Available Online: 13 January 2009

Two newmonomeric complexes of oxovanadium(IV), VO[HB(pz)3](pzH)(C6H5COO) (1) and VO[HB(3,5-Me2pz)3](3,5-Me2pzH)(C6H5COO) (2) (HB(pz)3: hydrotris(pyrazolyl)borate; pzH: pyrazole; HB(3,5-Me2pz)3: hydrotris (3,5-dimethylpyrazolyl)borate; 3,5-Me2pzH: 3,5-dimethyl pyrazole) were synthesized from the reaction of VOSO4·nH2O with corresponding ligands. The complexes were characterized by elemental analysis, IR spectrum, and single crystal X-ray diffraction. The electronic structures and the bonding characteristics of both complexes were analyzed using ab initio calculations. Calculation results show that the structure of complex 2 is more stable than that of complex 1. The atomic net charge distribution in the molecular system indicates obvious covalent interaction between the coordinated atoms and vanadium. These results are consistent with the structural analyses of these complexes.
- Oxovanadiumcomplex,
- Poly(pyrazolyl)borate,
- Crystal structure,
- Quantumchemistry
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