二正丁基锡二(邻氯苯甲酸)酯配合物{[n-Bu2Sn(O2CC6H4Cl)]2O}2的微波固相合成、结构及体外抗癌活性

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,Dc=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。

Microwave Assisted Solid-state Synthesis, Crystal Structure, Quantum Chemistry Calculation and in vitro Inhibition Activity to Cancer Cells of the Di-n-Buyltin Di-o-chlorobenzoate

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 P1 with 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,Dc=1.525 g/cm3,μ(MoKα)=16.34 cm-1,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.