四(邻羟基苄基)锡的合成、晶体结构和量子化学研究

Study on synthesis,crystal structures and quantum chemistry of the tetra(ohydroxybenzyl)tin

邻氯甲基苯酚与锡反应合成了四(邻羟基苄基)锡,经X-射线方法测定其晶体结构。晶体属四方晶系,空间群为I4(1)/ a,晶体学参数:a=1.96881(18)nm,b=1.96881(18)nm,c=0.59392(8)nm,V=2.3022(4)nm^3,Z=4,D_x=1.567g/cm^3μ(Mo Kα)=11.43 cm^(-1),F(000)=1096,R_1=0.0240,wR_2=0.0642。中心锡原子与亚甲基碳原子构成畸型四面体。从头计算分子结构的量子化学,探讨化合物的稳定性、分子轨道能量、原子净电荷布居规律以及一些前沿分子轨道的组成特征。

The title compound had been synthesized by reaction of o-chloromethylphenol with Sn and structurally determined by X-ray diffraction method. The crystal belongs to Tetragonal space group 14 （ 1 ）/a with a = 1. 96881 （ 18 ） nm, b = 1. 96881 （ 18 ） nm, c = 0.59392（8）nm,V=2. 3022（4） nm^3,Z =4, Dx = 1.567 g/cm^3, μ（Mo Kα） = 11.43 cm^-1 ,F（000） = 1096,R1 = 0. 0240,wR2 = 0. 0642. The tin atom adopted distorted tetrahedral coordination geometry. The study on title compound has been performed, with ab initio calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the compound, some frontier molecular orbital energies, and the population of atomic net charges in compound and composition characteristics of some frontier molecular orbital have been investigated.