三苄基氯化锡的晶体结构及量子化学研究

Study on Crystal Structure and Quantum Chemistry of the Tribenzyltin Chloride

经X-射线衍射方法测定了三苄基氯化锡的晶体结构,属六方晶系,R3空间群,晶体学参数a=1.68571(18)nm,b=1.68571(18)nm,c=0.58923(12)nm,α=90°,β=90°,γ=120°,Z=3,V=1.4500(4)nm3,Dc=1.469 mg.m-3,μ(MoKa)=1.457 mm-1,F(000)=642,R1=0.0175,wR2=0.0432。中心锡原子与亚甲基碳原子和氯原子构成畸型四面体。对其结构进行量子化学从头计算,探讨了其稳定性、分子轨道能量以及一些前沿分子轨道的组成特征。

The crystal structures of the Tribenzyltin chloride was determined by X-ray diffraction. The crysta belongs to Rhom- bohedral space group R-3 with a=1.68571（18）nm,b=1.68571（18）nm,c=0.58923（12）nm,α=90°,β=90°,γ=120°,Z=3,V=1.4500（4）nm^3,Dt=1.469mg·m^-3,μ（MoKa）=1.457mm^-1,F（000）=642,R1=0.0175,ωR2=0.0432. The tin atom has a distorted tetrahedral geometry. The study on the Tribenzyltin chloride has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the Tribenzyltin chloride, the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.