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Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate
Li Zhang-Peng1; Xing Yong-Heng1; Zhang Yuan-Hong1; Bai Feng-Ying1; Zeng Xiao-Qing2; Ge Mao-Fa2
2009-04-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume25Issue:4Pages:741-746
AbstractTwo new monomeric complexes of oxovanadium (IV), VO[HB(pz)(3)](pzH)(C6H5COO) (1) and VO[HB(3,5-Me(2)pz)(3)](3,5-Me(2)pzH)(C6H5COO) (2) (HB(pz)(3): hydrotris(pyrazolyl)borate; pzH: pyrazole; HB(3,5-Me(2)pz)(3): hydrotris (3,5-dimethylpyrazolyl)borate; 3,5-Me(2)pzH: 3,5-dimethyl pyrazole) were synthesized from the reaction of VOSO4 center dot nH(2)O 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.
KeywordOxovanadium Complex Poly(Pyrazolyl)Borate Crystal Structure Quantum Chemistry
DOI10.3866/PKU.WHXB20090423
Indexed BySCI
Language英语
WOS IDWOS:000265197400024
PublisherPEKING UNIV PRESS
Citation statistics
Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66710
Collection中国科学院化学研究所
Corresponding AuthorXing Yong-Heng
Affiliation1.Liaoning Normal Univ, Coll Chem & Chem Engn, Dalian 116029, Liaoning Prov, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Li Zhang-Peng,Xing Yong-Heng,Zhang Yuan-Hong,et al. Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate[J]. ACTA PHYSICO-CHIMICA SINICA,2009,25(4):741-746.
APA Li Zhang-Peng,Xing Yong-Heng,Zhang Yuan-Hong,Bai Feng-Ying,Zeng Xiao-Qing,&Ge Mao-Fa.(2009).Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate.ACTA PHYSICO-CHIMICA SINICA,25(4),741-746.
MLA Li Zhang-Peng,et al."Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate".ACTA PHYSICO-CHIMICA SINICA 25.4(2009):741-746.
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