摘要
在微波辐射作用下三环己基氢氧化锡和喹啉甲酸按物质的量比1∶1反应,合成了标题化合物晶体。经X-射线衍射方法测定了其晶体结构,属三斜晶系,空间群为P1。晶体中每一个结构基元包含了2个锡原子为六配位的畸变八面体构型单锡核配合物分子、1个锡原子为五配位的畸变三角双锥构型双锡核配合物分子和2个水分子。对其结构进行量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及部分前沿分子轨道的组成特征。研究了配合物的热稳定性、电化学性能和荧光性质。
Dicyclohexyltin quinoline-2-carboxylate [Cy4Sn2（μ-OH）2（C9NH6CO2）2]·2[Cy2Sn（C9NH6CO2）2]·2H2O was synthesised by the reaction of tricyclohexyltin hydroxide with quinolinecarboxylic acid. The crystal structures have been determined by X-ray diffraction. It belongs to triclinic system, space group P1. In the unit cell, there are two different kinds of composition and structure of the dicyclohexyltin quinoline-2-carboxylate complex molecules. some of the tin atoms are five-coordination distorted tigonal bipyramidal structure, others are six coordinated distorted octahedron. The study on the title complex has been performed with quantum chemistry calculation. The stabilities, the orbital energies and composition characteristics of some frontier molecular orbitals of the complex have been investigated.The thermal stability,electrochemical properties and, photoluminescent property of complexes have been investigated. CCDC： 865659.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2013年第3期537-543,共7页
Chinese Journal of Inorganic Chemistry
基金
湖南省高校创新平台开放基金项目(12K124)
湖南省教育厅重点项目(10K010)
湖南省自然科学基金项目(11JJ3021)
湖南省重点学科基金资助项目
关键词
二环己基锡喹啉甲酸酯
晶体结构
合成
量子化学
dicyclohexyhin quinoline-2-carboxylate
crystal structure
synthesis
quantum chemistry
