三(o-溴苄基)锡吡咯烷基二硫代甲酸酯的合成、结构及体外抗癌活性

Synthesis,Structure and Antitumor Activity of Tri(o-bromobenzyl) tin Dithiotetrahydropyrrolocarbamate

利用三(o-溴苄基)溴化锡与吡咯烷基二硫代甲酸钠反应,合成了三(o-溴苄基)锡吡咯烷基二硫代甲酸酯。用X射线单晶衍射测定了其晶体结构,化合物为三斜晶系,空间群P1,晶体学参数a=0.91354(11)nm,b=1.07313(13)nm,c=1.52677(18)nm,α=75.440(6)°,β=89.499(6)°,γ=72.515(7)°,V=1.3781(3)nm3,Z=2,Dc=1.868 g/cm3,μ(MoKα)=54.43 cm-1,F(000)=752,R1=0.0320,wR2=0.0765。化合物中的锡原子为四配位畸变四面体构型。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。测定了配合物体外抗癌活性。

Tri （o-bromobenzyl）tin bromide was reacted with 1-pyrrolidinecarbodithioicacid sodium salt to synthesize tri （o-bromobenzyl） tin dithiotetrahydropyrrolocarbamate. The crystal structure of tri （o-bromobenzyl） tin dithiotetrahydropyrrolocarbamate was determined by X-ray diffraction. The compound crystallizes in triclinic space group P1- with cell parameters of a=0.91354（11） nm,b=1.07313（13） nm,c=1.52677（18） nm,α =75.440（6）＆#176;,β=89.499（6）＆#176;,γ=72.515（7）＆#176;,V=1.3781（3） nm3,Z=2,Dc=1.868 g/cm3,μ（MoKα） =54.43 cm-1,F（000） =752,R1=0.0320,wR2=0.0765. The tin atom of the compound has a distorted tetrahedral geometry. The stabilities, some frontier molecular orbital energies and eomposition characteristics of some frontier molecular orbital of the complex were also investigated. Furthermore, the antieaneer activity of the complexes was tested.