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首页> 外文期刊>Chinese science bulletin >Synthesis, spectra, structure and quantum chemistry study on two novel oxovanadium complexes with hydro-tris (pyrazolyl) borate ligands
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Synthesis, spectra, structure and quantum chemistry study on two novel oxovanadium complexes with hydro-tris (pyrazolyl) borate ligands

机译：两种新的含氢三（吡唑基）硼酸酯配体的氧钒钒配合物的合成，光谱，结构和量子化学研究

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摘要

Two novel oxo-vanadium complexes of VO(HB(pz)_3)(pzH)(SCN) (1) and VO(HB(3,5-Me_2pz)_3) (3,5-Me_2pzH)(SCN)(SCNH)_2 (2) with tris(pyrazolyl) hydroborate ligands were prepared by the reaction of VOSO_4-nH_2O, KSCN with Na(HB(pz)_3), pyrazole, or Na(HB(3,5-Me_2pz)_3) and methyl-substituted pyrazole in the solution of MeOH, respectively. The complexes were characterized by element analysis, IR, and UV-vis spectra. In the mean time, the fluorescence spectrum was studied too, and the result indicates that the luminescence of the complexes is related to the interaction between oxovanadium ion and tris(pyrazolyl) hydroborate ligands. In addition, structures of oxovanadium complexes 1 and 2 were determined by X-ray diffraction. The electronic structures and the bonding characters of the two complexes were analyzed with ab initio calculations.
机译：VO（HB（pz）_3）（pzH）（SCN）（1）和VO（HB（3,5-Me_2pz）_3）（3,5-Me_2pzH）（SCN）（SCNH）的两种新型氧钒配合物通过VOSO_4-nH_2O，KSCN与Na（HB（pz）_3），吡唑或Na（HB（3,5-Me_2pz）_3）和甲基-的反应制得具有三（吡唑基）氢硼酸酯配体的_2（2）取代的吡唑分别在MeOH溶液中。通过元素分析，红外光谱和紫外可见光谱对复合物进行表征。同时，对荧光光谱进行了研究，结果表明配合物的发光与氧钒离子与三（吡唑基）氢硼酸酯配体之间的相互作用有关。另外，通过X射线衍射确定氧钒配合物1和2的结构。从头算计算分析了两种配合物的电子结构和键合特性。

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