微波固相合成三(邻氯苄基)锡肉桂酸酯及其结构与量子化学研究

摘要

The tri(o-chlorobenzyl)tin cinnamate was synthesized by microwave assisted solid-state synthesis. Its structure has been determined by X-ray single crystal diffraction. The crystal belongs to triclinic with space group P(l), a=0.974 91(3) nm, b=1.096 57(3) nm, c=1.485 91(4) nm, α=104.115 0(10)°,β=90.241 0(10)°, β=111.715 0(10)°, V=1.423 35(7) nm3, Z=2, Dc=1.499 g·cm-3, μ(Mo Kα)=12.04 cm-1, F(000)=644, R1=0.024 9,wR2=0.083 6. 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 Lan12dz basis set.The stabilities of the complex,the orbital energies and composition characteristics of some fronner molecular orbitals have been studied. CCDC: 818824.%三(邻氯苄基)氯化锡与肉桂酸按物质的量比1:1,通过微波固相反应合成三 (邻氯苄基)锡肉桂酸酯.经X-射线衍射方法测定了其晶体结构,化合物属三斜晶系,空间群为P1,晶体学参数a=0.97491(3)nm,b=1.09657(3)nm.c=1.485 91(4)nm,α=104.11500(10)°,β=90.2410(10)°,y=111.7150(10)°,V=1.42335(7)nm3,Z=2,De=1.499 g·cm-3,μ(Mo Kot)=12.04 cm-1,F(000)=644,R1=0.0249,wR2=O.0836.中心锡与亚甲基碳和羧基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.