| 三环已基锡R-扁桃酸酯配合物的合成、结构及性质 |
| Synthesis, Crystal Structure and Properties of the Tricyclohexyltin R-Mandeliate |
| 作者 | 单位 | E-mail | | 张复兴 | Department of Chemistry and Material Science, Hengyang Normal University
Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province
Hengyang, Hunan 421008, China | zfx8056@163.com | | 邝代治 | Department of Chemistry and Material Science, Hengyang Normal University
Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province
Hengyang, Hunan 421008, China | | | 冯泳兰 | Department of Chemistry and Material Science, Hengyang Normal University
Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province
Hengyang, Hunan 421008, China | | | 王剑秋 | Department of Chemistry and Material Science, Hengyang Normal University
Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province
Hengyang, Hunan 421008, China | | | 庾江喜 | Department of Chemistry and Material Science, Hengyang Normal University
Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province
Hengyang, Hunan 421008, China | | | 蒋伍玖 | Department of Chemistry and Material Science, Hengyang Normal University
Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province
Hengyang, Hunan 421008, China | | | 朱小明 | Department of Chemistry and Material Science, Hengyang Normal University
Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province
Hengyang, Hunan 421008, China | |
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| 摘要: 三环己基氢氧化锡与R-扁桃酸按物质的量比1:1在苯溶剂中反应合成了三环己基锡R-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=0.80641(4)nm,b=1.76868(9)nm,c=1.83479(8)nm,V=2.6169(2)nm3,Z=4,Dc=1.318g·cm-3,(Mo Ka)=9.98cm-1,F(000)=1080,R1=0.0390,wR2=0.1039。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、荧光性质和电化学性能。 |
| 关键词: 三环己基锡R-扁桃酸酯 合成 晶体结构 从头计算 |
| 基金项目: 湖南省高校创新平台开放基金(No.12K124)、湖南省自然科学基金(No.11JJ3021)、湖南省重点学科基金和湖南省高校重点实验室开放基金资助项目 |
| Abstract: The tricyclohexyltin R-mandeliate was synthesized by the reaction of the tricyclohexyltin hydroxide with the R-mandelic acid. Its structure has been determined by X-ray single crystal diffraction. The crystal belongs to orthorhombic with space group P212121 a=0.80641(4) nm, b=1.76868(9) nm, c=1.83479(8) nm, V=2.6169(2) nm3, Z=4, Dc=1.318 g·cm-3, μ(Mo Kα)=9.98 cm-1, F(000)=1080, R1=0.0390, wR2=0.1039. The tin atom has a distorted tetrahedral geometry.The study on title complex has been performed,with quantum chemistry calculation by means of G03Wpackage 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 properties of thermogravimetric analysis and photoluminescent behavior and electrochemical of the complex have also been discussed. |
| Keywords: tricyclohexyltin R-mandeliate synthesis crystal structure ab initio method |
| 投稿时间：2013-01-03 修订日期：2013-04-25 |
| 摘要点击次数: 1794 |
| 全文下载次数: 1856 |
| 张复兴,邝代治,冯泳兰,王剑秋,庾江喜,蒋伍玖,朱小明.三环已基锡R-扁桃酸酯配合物的合成、结构及性质[J].无机化学学报,2013,29(10):2099-2104. |
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