二正丁基锡二(邻氯苯甲酸)酯配合物{n-Bu2Sn(O2CC6H4C1)2O}2的微波固相合成、结构及体外抗癌活性

摘要

二正丁基氧化锡和邻氯苯甲酸按物质的量比1∶2,通过微波固相合成法合成了二正丁基锡邻氯苯甲酸酯配合物{[n-Bu2Sn(O2CC6H4Cl)]2O}2.经X射线衍射方法测定了其晶体结构,配合物属三斜晶系,空间群为P(1),晶体学参数a=1.17653(4) nm,b=1.20672(4) nm,c=2.74090 (9) nm,α=80.493 (2)°,β=83.995 (2)°,γ=64.260(2)°,V=3.4547(2)nm3,Z=2,D(ε)=1.525 g/cm3,μ(MoKα)=16.34 cm-1,F(000)=1592,R1=0.0414,wR2=0.1349.晶体中每一个结构单元包含了2个键参数完全不同的以Sn2O2构成的平面四元环为中心环的二聚体结构分子,锡原子均为五配位的畸变三角双锥构型.对其结构进行量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及部分前沿分子轨道的组成特征.%Di-n-buyltin di-o-chlorobenzoate { [n-Bu2Sn(O2CC10H9) ]2O }2 was synthesized by a microwave assisted solid-state synthesis. Its structure has been determined by X-ray single crystal diffraction. The crystal belongs to the triclinic space group P 1 with a = 1. 17653(4) nm, 6 = 1. 20672(4) nm, c =2. 74090(9) nm, α=80.493(2)°,β = 83. 995 (2)°, γ = 64. 260 (2)°, V = 3. 4547 (2) nm3,Z =2,Dc = 1.525 g/cm3, μ(MoKα) =16.34 cnr',F(000) =1 592,R1 =0.0414,wR2 =0. 1349. In the complex, the tin atoms are five-coordinated in a distorted tigonal bipyram idalstructure, and the dimeric structure constitutes a Sn2O2 planar. Theoretical study on the title complex has been performed using a 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 were presented.