| 三环已基锡2-氨基-6-氯苯甲酸酯配合物的合成、结构及量子化学研究 | |
| Synthesis, Crystal Structure and Quantum Chemistry of the Tricyclohexyltin 2-Amino-6-chloro Benzoate | |
| 摘要: 三环己基氢氧化锡与2-氨基-6-氯苯甲酸按物质的量比1∶1在苯溶剂中反应合成了三环己基锡2-氨基-6-氯苯甲酸酯。经X-射线衍射方法测定了其晶体结构，配合物属单斜晶系，空间群为P21/c，晶体学参数a=0.952 00(4) nm，b=0.918 55(3) nm，c=2.909 12(12) nm，β=93.187(2)°，V=2.539 97(17) nm3，Z=4，Dc=1.409 g·cm-3，μ(Mo Kα)=11.31 cm-1，F(000)=1 112，R1=0.038 2，wR2=0.098 6。中心锡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。通过循环伏安法研究了其电化学性质。 | |
| 关键词: 三环己基锡2-氨基-6-氯苯甲酸酯 合成 晶体结构 从头计算 循环伏安 | |
| 基金项目: | |
| Abstract: The tricyclohexyltin 2-amino-6-chlorobenzoate was synthesized by the reaction of the tricyclohexyltin hydroxide with the 2-amino-6-chlorobenzoic acid. Its structure has been determined by X-ray single crystal diffraction. The crystal belongs to monoclinic with space group P21/c, a=0.952 00(4) nm, b=0.918 55(3) nm, c=2.909 12(12) nm, β=93.187(2)°, V=2.539 97(17) nm3, Z=4, Dc=1.409 g·cm-3, μ(Mo Kα)=11.31 cm-1, F(000)=1 112, R1=0.038 2, wR2=0.098 6. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed, with 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 have been investigated. The electrochemistry properties were studied by cyclic voltammetry. CCDC: 888049. | |
| Keywords: tricyclohexyltin 2-amino-6-chlorobenzoate synthesis crystal structure ab initio method Cyclic voltammetry | |
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| 张复兴,王剑秋,邝代治,冯泳兰,陈志敏,许志锋.三环已基锡2-氨基-6-氯苯甲酸酯配合物的合成、结构及量子化学研究[J].无机化学学报,2012,28(9):1890-1894. | |
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