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  

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

作　　者：杨频[1] 韩广业[1] 金祥林[2] 陈世荣[1] 

机构地区：[1]山西大学分子科学研究所,太原030006 [2]北京大学化学与分子工程学院,北京100871

出　　处：《化学学报》2002年第6期1072-1077,共6页Acta Chimica Sinica

基　　金：国家自然科学基金 (No.2 0 1710 31);山西省自然科学基金资助项目

摘　　要：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 ,1 HNMR ,1 3 CNMR ,51 VNMR ,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空间群 ,所得晶体学参数为a =1 1119(3)nm ,b =1 1735 (3)nm ,c=0 86 6 0 (2 )nm ,α =96 84(1)° ,β=10 6 93(1)° ,γ =88 97(1)°,V =1 0 731(2 )nm3 ,Dc=1 415g cm3 ,Z =2 ,F(0 0 0 ) =478,μ =5 0 6cm- 1 .采取abinitio(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。On the basis of synthesis of bis(benzohydroxamato) oxovanadyl (IV) compound containing benzohydroxamatic acid, the titled complex has been synthesized and characterized by elemental analyses and IR, H-1 NMR, C-13 NMR, V-51 NMR and UV-vis spectroscopies. The X-ray structure of titled complex has been determined to be in trichnic, P (1) over bar with a = 1.1119 (3) nm, b = 1.1735 (3) nm, c = 0.8660 (2) nm, alpha = 96.84(1)degrees, beta = 106.93(1)degrees, gamma = 88.97(1)degrees, V = 1.0731(2) nm(3), D-c = 1.415 g/cm(3), Z = 2, F (000) = 478, mu = 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.

关 键 词：异丙氧基 异羟肟酸 晶体结构 量子化学 钒酰配合物 苯甲酰异羟肟酸 晶体结构 从头算 抗糖尿病药物 无机药物 

分 类 号：O641.4[理学—物理化学]