| 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 | |
| Synthesis, Crystal Structure and Quantum Chemistry of Tricyclohexyl Tin Pyridine-4-Carboxylate Polymer | |
| 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 | |
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| 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. CCDC: 809067. | |
| Keywords: organotin coordination polymer synthesis crystal structure quantum chemistry | |
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| 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. | |
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