三环已基锡L-扁桃酸酯配合物的合成、结构及性质

Synthesis,Structure and Properties of Tricyclohexyltin L-Mandeliate

三环己基氢氧化锡与L-扁桃酸(物质的量比1∶1)在苯和乙醇混合溶剂中反应合成了三环己基锡L-扁桃酸酯。经X射线衍射方法测定了其晶体结构,配合物属斜方晶系,空间群为P212121,晶体学参数a=0.80825(4)nm,b=1.77151(8)nm,c=1.8385(2)nm,α=β=γ=90°,V=2.6324(2)nm3,Z=4,Dc=1.310 g/nm3,μ(Mo Kα)=9.92 cm-1,F(000)=1080,R1=0.0472,wR2=0.1341。中心锡原子与环己基碳原子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、分子轨道能量以及一些前沿分子轨道的组成特征。研究了配合物的热稳定性、电化学性能、圆二色谱和体外抗癌活性。

Tricyclohexyhin L-mandeliate was synthesized by the reaction of tricyclohexyhin hydroxide with L-mandelic acid. Its structure has been determined by X-ray single crystal diffraction. The crystal is orthorhombic with space group P212121 , a = 0. 80825 （4） nm, b = 1.77151 （8） nm, c = 1. 8385 （2） nm, α =β =γ =90°, V=2. 6324（2） nm3, Z =4, Dc = 1. 310 g/nm3, μ（MoKa） =9.92 cm-1, F（000） = 1080, R1 = 0.0472, wR2 = 0. 1341. The tin atom has a distorted tetrahedral geometry. The stability of tricyclohexyhin L-mandeliate, its orbital energies and composition characteristics of some frontier molecular orbitals have been investigated by quantum chemistry calculation by means of G03W package and taking Lanl2dz basis set. Further more, thermal stability, electrochemical property, CD spectrum and anticancer activity of tricyclohexyhin L-mandeliate were also tested.