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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (6): 1072-1077. 上一篇    下一篇

研究论文

异丙氧基-异羟肟酸-氧钒（V）配合物的合成、晶体结构和量子化学研究

杨频;韩广业;金祥林;陈世荣   

  1. 山西大学分子科学研究所,太原(030006);北京大学化学与分子工程学院,c北 京(100871)
  • 发布日期:2002-06-15

Synthesis, Crystal Structure and ab initio Study of Bis- (benzohydroxamato)oxoisopropoxovanadium(V)

Yang Pin;Han Guangye;Jin Xianglin;Chen Shirong   

  1. Institute of Molecular Science, Shanxi University,Taiyuan(030006);College of Chemical and Molecular Engineering, Peking University. Beijing(100871)
  • Published:2002-06-15

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被引次数

1

以苯甲酰异羟肟酸为配体，首先合成四价氧钒化合物，以此为基础合成了标题 化合物，并用元素分析，红外光谱，~1H NMR，~(13)C NMR，~(15)V NMR，电子吸 收光谱等，分别对它进行了表征，其结构用单晶X射线衍射法测定，晶体属三斜晶 系，P1-bar空间群，所得晶体学参数为a = 1.1119(3) nm，b = 1.1735(3) nm，c = 0.8660(2) nm，α = 96.84(1)°，β = 106.93)(1)°，γ = 88.97(1)°，V = 1.0731(2) nm~3，D_c = 1.415 g/cm~3，Z = 2，F(000) = 478，μ = 5.06 cm~(-1)。采取ab initio(GTO-6-31d)方法对标题化合物的结构单元的成键情况进 行了分析，讨论了化合物的稳定性、分子轨道能量、原子静电荷分布等情况。

关键词: 钒络合物, 羟肟酸 P, 晶体结构, 从头计算法

On the basis of synthesis of bis-(benzohydroxamato) oxoisopropoxovanadium(IV) compound containing bezohydroxamatic acid, the titled complex has been synthesized and characterized by elemental analyses and IR, ~1H NMR, ~(13)C NMR, ~(15)V NMR and UV-vis spectroscopies. The X-ray structure of titled complex has been determined to be in triclinic, P1-bar with a = 1.1119(3) nm, b = 1. 1735(3) nm, c = 0.8660(2) nm, α = 96.84(1)°, β = 106.93)(1)°, γ = 88.97(1)°, V = 1.0731(2) nm~3, D_c = 1.415 g/cm~3, Z = 2, F(000) = 478, μ = 5.06 cm~(-1). The investigation of the titled complex as structural unit has been performed by ab initio (GTO-6-31d) calculation and the stability of the complex, molecular orbitals, the population regularities of the atomic net charges have been discussed.

Key words: VANADIUM COMPLEX, HYDROXIMIC ACID P, CRYSTAL STRUCTURE, AB INITIO CALCULATION

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