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

摘要

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 onedimensional 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.%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.