| 微波固相合成三(邻氯苄基)锡肉桂酸酯及其结构与量子化学研究 |
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| 引用本文： | 张复兴,王剑秋,邝代治,冯泳兰,张志坚,许志锋,张 可.微波固相合成三(邻氯苄基)锡肉桂酸酯及其结构与量子化学研究[J].无机化学学报,2011,27(6):1111-1115. |
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| 作者姓名： | 张复兴 王剑秋 邝代治 冯泳兰 张志坚 许志锋 张 可 |
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| 作者单位： | 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
2. 衡阳师范学院生命科学系,衡阳,421008 |
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| 基金项目： | 湖南省教育厅重点项目，湖南省重点学科基金和湖南省大学生研究性学习和创新性实验计划项目资助 |
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| 摘 要： | 三(邻氯苄基)氯化锡与肉桂酸按物质的量比1∶1,通过微波固相反应合成了三(邻氯苄基)锡肉桂酸酯。经X-射线衍射方法测定了其晶体结构,化合物属三斜晶系,空间群为P1,晶体学参数a=0.974 91(3)nm,b=1.096 57(3)nm,c=1.485 91(4)nm,α=104.115 0(10)°,β=90.241 0(10)°,γ=111.715 0(10)°,V=1.423 35(7)nm3,Z=2,Dc=1.499 g.cm-3,μ(Mo Kα)=12.04 cm-1,F(000)=644,R1=0.024 9,wR2=0.083 6。中心锡与亚甲基碳和羧基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。
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| 关 键 词： | 微波固相合成 三(邻氯苄基)锡肉桂酸酯 晶体结构 从头计算 |
Microwave Assisted Solid-State Synthesis, Crystal Structure and Quantum Chemistry of the Tri(o-chlorobenzyl)tin Cinnamate |
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| ZHANG Fu-Xing,WANG Jian-Qiu,KUANG Dai-Zhi,FENG Yong-Lan,ZHANG Zhi-Jian,XU Zhi-Feng and ZHANG Ke.Microwave Assisted Solid-State Synthesis, Crystal Structure and Quantum Chemistry of the Tri(o-chlorobenzyl)tin Cinnamate[J].Chinese Journal of Inorganic Chemistry,2011,27(6):1111-1115. |
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| Authors: | ZHANG Fu-Xing WANG Jian-Qiu KUANG Dai-Zhi FENG Yong-Lan ZHANG Zhi-Jian XU Zhi-Feng and ZHANG Ke |
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| Institution: | Department of Chemistry and Material Science, Hengyang Normal University, Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008, China,Department of Chemistry and Material Science, Hengyang Normal University, Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008, China,Department of Chemistry and Material Science, Hengyang Normal University, Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008, China,Department of Chemistry and Material Science, Hengyang Normal University, Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008, China,Department of Life Science, Hengyang Normal University, Hengyang, Human 421008, China,Department of Chemistry and Material Science, Hengyang Normal University, Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008, China and Department of Chemistry and Material Science, Hengyang Normal University, Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008, China |
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| Abstract: | The tri(o-chlorobenzyl)tin cinnamate was synthesized by microwave assisted solid-state synthesis.Its structure has been determined by X-ray single crystal diffraction.The crystal belongs to triclinic with space group P1,a=0.974 91(3) nm,b=1.096 57(3) nm,c=1.485 91(4) nm,α=104.115 0(10) °,β=90.241 0(10)°,γ=111.715 0(10)°,V=1.423 35(7) nm3,Z=2,Dc=1.499 g·cm-3,μ(Mo Kα)=12.04 cm-1,F(000)=644,R1=0.024 9,wR2=0.083 6.In the complex,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 studied.CCDC: 818824. |
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| Keywords: | microwave assisted solid-state synthesis tri(o-chlorobenzyl)tin cinnamate crystal structure ab initio method |
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