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

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。

The tricyclohexyhin 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.