三苯基锡2-噻吩甲酸酯的微波固相合成、结构及量子化学研究

摘要

The triphenyltin 2-thiophenecarboxylate was synthesized by microwave assisted solid-state synthesis. Its structure has been determined by X-ray single crystal diffraction. The crystal belongs to monoclinic with space group P21/c, a=1.34022（6）nm,b=1.8002（6）nm,c=1.45287（6）nm,β=118.983（3）°,V=2.00994（16）nm3,Z=4,Dc=1.577g/cm2,μ（MoKa）-13.90cm^-1,F（000）-952,R1=0.0264,ωR2=0.0682.. In the complex, 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, the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.%三苯基氯化锡与2-噻吩甲酸钠按物质的量比1：1，通过微波固相合成法合成了三苯基锡2-噻吩甲酸酯。经X-射线衍射方法测定了其晶体结构，配合物属单斜晶系，空间群为P21／c，晶体学参数a=1．34022（6）nm，b=1．8002（6）nm，c=1．45287（6）nm，β=118．983（3）°，V=2．00994（16）nm3，Z=4，Dc=1．577g／cm2，μ（MoKa）-13．90cm^-1，F（000）-952，R1=0．0264，ωR2=0．0682。中心锡与亚甲基碳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-些前沿分子轨道的组成特征。