| 一维链状三苯基锡肉桂酸酯配合物的合成、结构及量子化学研究 | |
| Synthesis, Crystal Structure and Quantum Chemistry of the One-Dimensional Infinite Chain Triphenyltin Cinnamate | |
| 摘要: 三苯基氯化锡与肉桂酸按物质的量比1∶1在苯和乙醇混合溶剂中反应合成了一维链状三苯基锡肉桂酸酯。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=1.281 28(9) nm，b=1.145 90(8) nm，c=1.829 01(4) nm，β=120.784(4)°，V=2.307 0(3) nm3，Z=4，Dc=1.431 g·cm-3，μ(Mo Kα)=11.27 cm-1，F(000)=1 000，R1=0.025 2，wR2=0.058 0。配合物通过肉桂酸羧基桥联，形成五配位的三角双锥构型的链状结构。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。 | |
| 关键词: 三苯基锡肉桂酸酯 合成 晶体结构 从头计算 | |
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| Abstract: The triphenyltin cinnamate was synthesized by the reaction of the triphenyltin chloride with the cinnamic acid. Its structure has been determined by X-ray single crystal diffraction. The crystal belongs to monoclinic with space group P21/c, a=1.281 28(9) nm, b=1.145 90(8) nm, c=1.829 01(4) nm, β=120.784(4)°, V=2.307 0(3) nm3, Z=4, Dc=1.431 g·cm-3, μ(Mo Kα)=11.27 cm-1, F(000)=1 000, R1=0.025 2, wR2=0.058 0. In the complex, the tin rendered five-coordinm in trgonal bipyram idal structure by bridging cinnamic acrboxy, resulting the one-dimensional chain polymer. 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. CCDC: 825714. | |
| Keywords: triphenyltin cinnamate synthesis crystal structure ab initio method | |
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| 张复兴,王剑秋,邝代治,冯泳兰,张志坚,许志锋,张 可.一维链状三苯基锡肉桂酸酯配合物的合成、结构及量子化学研究[J].无机化学学报,2011,27(8):1591-1595. | |
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