基于C-H…π和C-H…H-C作用力组装二[三(苯丁基)锡]对苯二甲酸酯二维超分子  

A2D Supramolecule Assembled from Bis[tris(2-methyl-2-phenylpropyl)tin]Terephthalate via C-H…πand C-H…H-C Interactions

作　　者：邝代治 张复兴 冯泳兰 虞江喜 蒋伍玖 朱小明 张颖 万洁 

机构地区：[1]功能金属有机材料湖南省普通高等学校重点实验室,湖南衡阳421008 [2]衡阳师范学院化学与材料科学学院,湖南衡阳421008

出　　处：《衡阳师范学院学报》2017年第6期41-46,共6页Journal of Hengyang Normal University

基　　金：湖南省高校创新平台开放基金资助项目(14K014;15K017;16K011);湖南省自然科学基金项目(13JJ3112)

摘　　要：一个Sn-O成键的化合物二[三(苯丁基)锡]对苯二甲酸酯由μ-氧-二[三(苯丁基)锡]和对苯二甲酸反应合成和表征,二[三(苯丁基)锡]对苯二甲酸酯的晶体分子结构研究表明,化合物晶体为单斜晶系P2(1)/c空间群,邻近分子苯环通过边与面的C-H…π作用组装成一维链结构,再由邻近链的C-H…H-C组装形成二维超分子结构。对化合物晶体分子的构象分析表明,中心锡附近的Sn(1)-C(8)或(和)C(8)-C(9)旋转具有较大能垒而使单键旋转受阻,分子结构优化和在hf/lanl2dz水平上计算体系单点能显示晶体分子结构存在6 271kJ/mol张力作用能,对苯二甲酸根连的两个三(苯丁基)锡基团成反式结构为最稳定结构。A 2 Dsupramolecular compond bis[tris（2-methyl-2-phenylpropyl）tin]terephthalate with Sn-O coordination bond has been synthesized and characterized.The structural studies indicate that the compound crystallizes in the monoclinic space group P2（1）/c.One dimensional chain are assembled via edge-to-face C-H…πinteractions between two benzene ring of the adjacent molecular in the crystal structure.In addition,two dimensional is formed by two adjacent of chain via C-H…H-C interactions.The conformational analysis of the bis[tris（2-methyl-2-phenylpropyl）tin]terephthalate showed that the rotational energy barrier about the Sn（1）-C（8）and the C（8）-C（9）bond is larger,as a result,their rotation about the bonds is sterically hindered.The geometry optimization by the molecular dynamics simulated annealing and calculation of single point energy in the level of hf/lanl2 dz indicates that the molecular system has the strain energy of 6 271 kJmol.The most stable conformation is the trans structure of SnR3 groups.

关 键 词：二[三(苯丁基)锡]对苯二甲酸酯 合成 二维超分子结构 反式构象 

分 类 号：O625.45[理学—有机化学]