一水合双(三苯基锡)噻吩-2,5-二羧酸酯的合成、结构及性质研究

Synthesis,Structure and Properties of the Bis(triphenyl tin)Thiophene-2,5-dicarboxylate

三苯基氧化锡与噻吩-2,5-二羧酸反应,合成了一水合双(三苯基锡)噻吩-2,5-二羧酸酯配合物。通过元素分析、红外光谱对配合物进行了表征,经X-射线单晶衍射测定,配合物为双锡核单分子结构,属单斜晶系,空间群为P21/n,晶体学参数a=1.505 98(10)nm,b=1.388 18(9)nm,c=1.875 63(12)nm,β=103.0720(10)°,V=3.819 5(4)nm3,Z=4,Dc=1.544g/cm3,&(MoKa)=14.05cm-1,F(000)=1 768,R1=0.029 1,wR2=0.075 3。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。测定了配合物的热稳定性和体外抗癌活性。

The bis（triphenyltin）thiophene-2,5-dicarboxylate was synthesized by the reaction of the triphenyltin hydroxide with the thiophene-2,5-dicarboxylic acid.Its structure has been determined by X-ray single crystal diffraction.The crystal belongs to Monoclinic with space group P21/n,a=1.50 598（10）nm,b=1.388 18（9）nm,c=1.875 63（12）nm,β=103.072 0（10）°,V=3.819 5（4）nm3,Z=4,Dc=1.544 g/cm3,μ（MoKa）=14.05 cm-1,F（000）=1 768,R1=0.0291,wR2=0.075 3;The study on the title complex has been performed with quantum chemistry calculation.The stabilities,the orbital energies and composition characteristics of some frontier molecular orbitals of the complex have been investigated.Thermal stability and anticancer activity of the complex were tested.