基于量子化学方法研究杯[4]芳烃4种构象与苯二酚异构体的相互作用  

The Interaction between Benzenediol and Four Kinds of Conformation of Calix[4]Arenes Based on Quantum Chemistry Calculation

作　　者：胡锴[1] 梁松[1] 闻付勇[1] 赵晓兰[1] 冶保献[1] 吴养洁[1] 张书胜[1] 

机构地区：[1]郑州大学河南省化学生物与有机化学重点实验室,河南郑州450052

出　　处：《平顶山学院学报》2011年第2期38-42,共5页Journal of Pingdingshan University

基　　金：国家自然科学基金(20875083;20775073);环境化学与生态毒理学国家重点实验室开放基金(KF2008-22)

摘　　要：采用量子化学方法,构建了4种构象的杯[4]芳烃(Cx4)分别与邻苯二酚、间苯二酚、对苯二酚的构型,采用DFT-B3LYP/STO-3G*基组对构型进行了优化,得到了最优化的超分子构型,通过频率计算得到了超分子相互作用的稳定化能和吉布斯自由能,并对结果进行了讨论,对杯芳烃固定相的研究有很好的指导意义.The supermolecular model between benzenediols and four kinds of conformation of calix[4]arene（Cx4） was constructed.Their supramolecular structures were optimized by a quantum chemistry method of DFT-B3LYP/STO-3G＊.A frequency calculation was carried out to get the stabilization energy and the Gibbs free energy.The results show that there exists molecular self-assembly between Cx4 and benzenediols,and the interaction between benzenediols and four kinds of conformation of Cx4 was different.The results have instructive significance for the design and synthesis of calixarene stationary phases.

关 键 词：杯[4]芳烃 构象 量化计算 苯二酚 相互作用 

分 类 号：O657.7[理学—分析化学]