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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

张复兴*,王剑秋,邝代治,冯泳兰,许志锋,庾江喜   

  1. (衡阳师范学院化学与材料科学系，功能金属有机材料湖南省普通高等学校重点实验室 衡阳 421008)
  • 收稿日期:2011-07-13 修回日期:2011-09-26 出版日期:2012-05-10 发布日期:2012-05-10
  • 通讯作者: 张复兴，教授; Tel:0734-8484932; Fax:0734-8484911; E-mail:zfx8056@yahoo.com.cn; 研究方向：金属有机化学
  • 基金资助:
    湖南省教育厅重点项目(10A014，10K010)；湖南省自然科学基金资助项目（11JJ3021）；湖南省重点学科基金资助项目

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

ZHANG Fuxing*, WANG Jianqiu, KUANG Daizhi, FFNG Yonglan, XU Zhifeng, YU Jiangxi   

  1. (Department of Chemistry and Material Science,Hengyang Normal University；Key Laboratory of Functional Organometallic Materials of Hengyang Normal University，College of Hunan Province, Hengyang 421008,China)
  • Received:2011-07-13 Revised:2011-09-26 Published:2012-05-10 Online:2012-05-10

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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P1，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)=1.592，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。

关键词: 微波固相合成, 二正丁基锡邻氯苯甲酸酯, 晶体结构, 从头计算

Abstract: 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.

Key words: Microwave assisted solid-state synthesis, Dialkyltin o-chlorobenzoate, Crystal structure, ab initio method

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