摘要
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,γ=120°,Z=3,V=1.491 7（4） nm3,Dc=1.733 g·cm-3,μ（Mo Kα）=2.835 mm-1,F（000）=750,R1=0.072 2,wR2=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 package and taking Lanl2dz basis set.The stabilities of the complex,some frontier molecular orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.CCDC： 796810.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2011年第3期487-490,共4页
Chinese Journal of Inorganic Chemistry
基金
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
关键词
三苄基碘化锡
合成
晶体结构
量子化学
tribenzyltin iodized
synthesis
crystal structure
quantum chemistry
