| 三环己基锡吡啶酸甲酯的合成、结构、热稳定性及其量子化学计算研究(英文) | |
| Synthesis, Crystal Structure, Quantum Chemistry Calculation and Thermal Stability of the Tricyclohexyltin Nicotinate | |
| 摘要: 利用吡啶-3-甲酸与Cy3SnOH反应合成了[(C5H4N)COOSnCy3]n，经元素分析、1H NMR、IR和X-射线衍射表征分子结构。在该配合物的结构中，中心Sn原子呈现五配位畸变三角双锥构型，并通过分子间的N→Sn配位形成一维链状线型聚合物，分子链间的C-H…O氢键作用将配合物分子组装成三维超分子网络结构。利用量子化学G03W软件，在LANL2DZ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。热重分析表明该化合物在273 ℃开始发生分解。 | |
| 关键词: 有机锡羧酸酯 合成 晶体结构 量子化学计算 热稳定性 | |
| 基金项目: | |
| Abstract: The tricyclohexyltin nicotinate has been synthesized and characterized by IR, 1H NMR spectra, elemental analysis. The crystal structure has been determined by X-ray diffraction. In the molecular structure of the title complex, the tin atoms are five-coordinated in a distorted trigonal bipyramidal geometry. A one-dimensional linear polymer is formed through an interaction between the N atoms of nicotinic acid and tin atoms of an adjacent tricyclohexyltin nicotinate molecule. Besides, a 3D supramolecular framework is formed by intermolecular C-H…O bonds. Finally, the stability, frontier orbital composition and energy of the title complex were discussed with Lanl2dz basis set and G03W program. The TG analysis shows that complex is stable below 273 ℃. CCDC: 817178. | |
| Keywords: organotin carboxylates synthesis crystal structure quantum chemical calculation thermal stability | |
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| 邝代治,蒋伍玖,冯泳兰,张复兴,王剑秋,庾江喜.三环己基锡吡啶酸甲酯的合成、结构、热稳定性及其量子化学计算研究(英文)[J].无机化学学报,2013,29(2):413-418. | |
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