三环已基锡R-扁桃酸酯配合物的合成、结构及性质  

Synthesis, Crystal Structure and Properties of the Tricyclohexyltin R-Mandeliate

作　　者：张复兴[1] 邝代治[1] 冯泳兰[1] 王剑秋[1] 庾江喜[1] 蒋伍玖[1] 朱小明[1] 

机构地区：[1]衡阳师范学院化学与材料科学系,功能金属有机材料湖南省普通高等学校重点实验室,衡阳421008

出　　处：《无机化学学报》2013年第10期2099-2104,共6页Chinese Journal of Inorganic Chemistry

基　　金：湖南省高校创新平台开放基金(No.12K124);湖南省自然科学基金(No.11JJ3021);湖南省重点学科基金;湖南省高校重点实验室开放基金资助项目

摘　　要：三环己基氢氧化锡与R-扁桃酸按物质的量比1∶1在苯溶剂中反应合成了三环己基锡R-扁桃酸酯。经X-射线衍射方法测定了其晶体结构,配合物属斜方晶系,空间群为P212121,晶体学参数a=0.806 41(4)nm,b=1.768 68(9)nm,c=1.834 79(8)nm,V=2.616 9(2)nm3,Z=4,Dc=1.318 g·cm-3,(Mo Ka)=9.98 cm-1,F(000)=1 080,R1=0.039 0,wR2=0.103 9。中心锡原子与环己基碳原子和氧原子构成畸型四面体。对其结构进行量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及一些前沿分子轨道的组成特征。研究了配合物的热稳定性、荧光性质和电化学性能。The tricyclohexyhin R-mandeliate was synthesized by the reaction of the tricyclohexyltin hydroxide with the R-mandelic acid. Its structure has been determined by X-ray single crystal diffraction. The crystal belongs to orthorhombic with space group P212121 a=0.80641 （4） nm, b=1.76868 （9） nm, c=1.83479 （8） nm, V= 2.6169（2） nm3, Z=4, Dc=1.318 g cm-3,/x（Mo Kot）=9.98 em-1, F（000）=1080, R1=0.0390, wR2=0.1039. The tin atom has a distorted tetrahedral geometry.The study on title complex has been performed,with quantum chemistry calculation by means of G03W package and taking Lanl2dz basis set. The stabilities of the complex,the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated. The properties of thermogravimetric analysis and photolumineseent behavior and electrochemical of the complex have also been discussed.

关 键 词：三环己基锡R-扁桃酸酯 合成 晶体结构 从头计算 

分 类 号：O612.432[理学—无机化学]