期刊论文

Kuang Dai-Zhi

中文

无机化学学报

1001-4861

2011

27

3

487-490

湖南省教育厅重点项目（No.10A014;10K010）； 湖南省有机化学重点学科基金； 湖南省大学生研究性学习和创新性实验计划项目（No.湘教通2009·320）资助；

本校为第一且通讯机构

三苄基氯化锡与碘乙酸在苯溶剂中反应,合成了三苄基碘化锡。经X射线衍射方法测定了化合物的晶体结构。该晶体属三方晶系,空间群R3,晶体学参数a=1.6891（2）nm,b=1.6891（2）nm,c=0.60371（12）nm,γ=120°,Z=3,V=1.4917（4）nm3,Dc=1.733g.cm-3,μ（Mo Kα）=2.835 mm-1,F（000）=750,R1=0.072 2,wR2=0.171 2。中心锡与亚甲基碳和碘原子构成畸型四面体。对其结构进行量子化学从头计算,探讨了化合物的稳定性、分子轨道能量以及一些前沿分子轨道的组成特征。

The novel complex tribenzyltin iodized has been synthesized by the reaction of tribenzyltin chloride with iodoacetic acid. The crystal structure of complex has been determined by X-ray diffraction. The crystal belong to trigonal system with space group R3 with a=1.689 1(2) nm, b=1.689 1(2) nm, c=0.603 71(12) nm, gamma=120 degrees, Z=3, V=1.491 7(4) nm(3), D(c)=1.733 g.cm(-3), mu(Mo K alpha)=2.835 mm(-1), F(000)=750, R(1)=0.0722, wR(2)=0.171 2; The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed, with quantum chemistry calculation by means of G98W pa...