双(三苯基锡)间苯二甲酸酯的合成、结构和量子化学研究  

Synthesis,crystal structure and quantum chemistry of the bis (triphenyltin) m-phthalate

作　　者：张志坚[1] 邝代治[2] 张复兴[2] 蒋伍玖[2] 

机构地区：[1]衡阳师范学院生命科学系,湖南衡阳421008 [2]衡阳师范学院化学与材料科学系,湖南衡阳421008

出　　处：《计算机与应用化学》2013年第4期428-430,共3页Computers and Applied Chemistry

基　　金：湖南省重点建设学科和重点实验室资助项目

摘　　要：间苯二甲酸与三苯基氢氧化锡反应,合成了标题化合物,经元素分析、~1H NMR和IR表征,通过X射线衍射方法测定了化合物的晶体结构。该化合物晶体学参数:单斜晶系,空间群为P2_1/n,晶胞参数:a=1.06210(3)nm,b=2.64095(6)nm,c=1.37498(4)nm,α=90°,β=103.1210(10)°,γ=90°,V=3.75606(17)nm^3,Z=4,D_c=1.526g/cm^3,μ(MoKa)=1.371mm^(-1),F(000)=1716,andR_1=0.0257,wR_2=0.0601;中心锡原子呈四配位畸变四面体构型。利用量子化学G98W软件,在Lan12dz基组对化合物的稳定性、前沿分子轨道组成及能量进行研究。The title complex, Bis（triphenyltin） m-Phthalate, has been synthesized by the reaction of triphenytin Hydroxide with m-phthalic acid and characterized by IR, 1H NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. Crystal data for this complex： monoclinic system, space group P21/n with a =1.06210（3） rim, b =2.64095（6） nm, c =1.37498（4） nm, ct=90°, 13=103.1210（10）, y=90°, V=3.75606（17） nm3, Z=4, De--- 1.526g/cm3, t（MoK） = 1.371 mm4, F（000） =1716, and R =0.0257, wR2=0.0601. The crystal structure shows that the central Sn atom is four-coordinated to assume a distorted tetrahedral configuration. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex, the orbital energies and composition characteristics some frontier molecular orbital have been investigated.

关 键 词：有机锡羧酸酯 合成 晶体结构 量子化学 

分 类 号：O614.432[理学—无机化学]