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| 三环己基锡吡啶-4-甲酸酯聚合物的合成、结构和量子化学研究 | |
| 引用本文： | 冯泳兰,庾江喜,邝代治,尹笃林,张复兴,王剑秋,刘梦琴. 三环己基锡吡啶-4-甲酸酯聚合物的合成、结构和量子化学研究[J]. 无机化学学报, 2011, 27(9): 1793-1797 |
| 作者姓名： | 冯泳兰 庾江喜 邝代治 尹笃林 张复兴 王剑秋 刘梦琴 |
| 作者单位： | 1. 功能金属有机材料湖南省普通高等学校重点实验室,衡阳师范学院化学与材料科学系,衡阳421008 2. 功能金属有机材料湖南省普通高等学校重点实验室,衡阳师范学院化学与材料科学系,衡阳421008;湖南师范大学化学化工学院,长沙410081 3. 湖南师范大学化学化工学院,长沙,410081 |
| 基金项目： | 湖南省教育厅创新平台开放基金(No.09K099、No.10K010); 湖南省科技厅科技计划(No.2010JT4041); 衡阳市科技发展计划(No.2009KG52); 湖南省高校“十一五”重点建设学科资助项目 |
| 摘 要： | 双齿配体吡啶-4-甲酸与三环己基氢氧化锡反应,合成了三环己基锡吡啶-4-甲酸酯聚合物[Cy3Sn(O2CC5H4N)]n(Cy为环己基)。经IR、1H NMR、元素分析和X射线衍射表征结构,晶体结构属单斜晶系,空间群P21/c,晶体学参数:a=1.222 4(4)nm,b=0.980 9(5)nm,c=2.089 9(9)nm,β=107.238(3)°,Z=4,V=2.393 6(4)nm3,Dc=1.360 g.cm-3,μ(Mo Kα)=1.085 mm-1,F(000)=1 016,R1=0.028 2,wR2=0.068 4。中心锡原子为五配位三角双锥构型,通过吡啶-4-甲酸的1个氧和吡啶氮原子配位成链。两条相邻的链之间经氢键(C-H…O)作用组成"双链"结构,"双链"之间通过环己基H与另链的吡啶环发生σ→π作用形成二维结构。利用量子化学G98W软件,在lan12dz基组对配合物的稳定性、前沿分子轨道组成及能量进行研究。 |
| 关 键 词： | 有机锡化合物 配位聚合物 合成 晶体结构 量子化学 |
Synthesis, Crystal Structure and Quantum Chemistry of Tricyclohexyl Tin Pyridine-4-Carboxylate Polymer |
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| FENG Yong-Lan,YU Jiang-Xi,KUANG Dai-Zhi,YIN Du-Lin,ZHANG Fu-Xing,WANG Jian-Qiu and LIU Meng-Qin. Synthesis, Crystal Structure and Quantum Chemistry of Tricyclohexyl Tin Pyridine-4-Carboxylate Polymer[J]. Chinese Journal of Inorganic Chemistry, 2011, 27(9): 1793-1797 | |
| Authors: | FENG Yong-Lan YU Jiang-Xi KUANG Dai-Zhi YIN Du-Lin ZHANG Fu-Xing WANG Jian-Qiu LIU Meng-Qin |
| Affiliation: | Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China,Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China; College of Chemistry and Chemical Engineering, Hunan Normal Univer,Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China,College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, China,Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China,Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China and Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China |
| Abstract: | The tricyclohexyltin pyridine-4-carboxylate polymer [Cy3Sn(O2CC5H4N)]n(Cy=cyclohexyl) has been synthesized via the reaction of the tricyclohexyltin hydroxide with the pyridine-4-carboxylic acid,and the structure has been characterized by IR,1H NMR spectra and elemental analysis.The crystal structure has been determined by X-ray diffraction.Its crystal belongs to monoclinic system,space group P21/c with a=1.222 4(4) nm,b=0.980 9(5) nm,c=2.089 9(9) nm,β=107.238(3)°,Z=4,V=2.393 6(4) nm3,Dc=1.360 g·cm-3,μ(Mo Kα)=1.085 mm-1,F(000)= 1 016,R1=0.028 2,wR2=0.068 4.In the complex,tin atoms are five-coordinated trigonal bipyramid configuration with linked to oxygen and nitrogen atom of pyridine-4-carboxylic acid.A "double-chain" structure of the adjacent chains is formed,through the C-H…O hydrogen bonds.Interestingly,there are σ → π effects between the Cy-H of one "double-chain" and the pyridine ring of another "double-chain",which allow the complex to form two-dimensional structure.The stabilities of the complex,the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated with the aid of G98W software. |
| Keywords: | organotin coordination polymer synthesis crystal structure quantum chemistry |
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