物理化学学报 >> 2009, Vol. 25 >> Issue (02): 377-381.doi: 10.3866/PKU.WHXB20090231

研究论文 上一篇    下一篇

缺电子联吡啶环蕃与富电子苯醚链的结合能

席海涛; 高亚军; 孙小强; 殷开梁; 陈正隆   

  1. 江苏工业学院精细化工重点实验室, 江苏 常州 213164; 国立中山大学化学系, 台湾 高雄 80424
  • 收稿日期:2008-09-25 修回日期:2008-10-20 发布日期:2009-01-16
  • 通讯作者: 孙小强 E-mail:xiaoqiang_sun@yahoo.com.cn

Binding Energy of the Electron Acceptor Cyclobis (Paraquat-Phenylene) Tetracationic Cyclophane and Electron Donating Phenyl Ether Derivatives

XI Hai-Tao; GAO Ya-Jun; SUN Xiao-Qiang; YIN Kai-Liang; CHEN Cheng-Lung   

  1. Key Laboratory of Fine Petrochemical Engineering, Jiangsu Polytechnic University, Changzhou 213164, Jiangsu Province, P. R. China; Department of Chemistry, National Sun Yat-Sen University, Kaohsiung 80424, Taiwan Province, P. R. China
  • Received:2008-09-25 Revised:2008-10-20 Published:2009-01-16
  • Contact: SUN Xiao-Qiang E-mail:xiaoqiang_sun@yahoo.com.cn

摘要: 采用分子动力学方法模拟了缺电子联吡啶环蕃(CPQT)和不同富电子苯醚链分子形成的准轮烷在乙腈溶液环境下的结构和相互作用. 分别利用AM1和密度泛函理论(DFT)的B3LYP/6-31+g方法优化了环蕃分子的结构, 并将获得的电荷导入分子动力学软件中. 通过计算发现, CPQT和不同富电子苯醚链分子的结合能大小排序为BHEEB·CPQT>BHEB·CPQT>1/4DMB·CPQT. 随着温度的升高, 富电子苯醚链在环蕃中运动加剧, 准轮烷稳定性下降, 计算结果与实验结果一致.

关键词: 环蕃, 苯醚链, 准轮烷, 结合能, 分子动力学

Abstract: Interactions between the electron acceptor cyclobis(paraquat-phenylene)tetracationic cyclophane (CPQT) and electron donating phenyl ether derivatives in acetonitrile were simulated by molecular dynamics (MD). The structure of CPQTwas optimized by AM1 and B3LYP/6-31+g. Charges generated by theMaterial Studio software were substituted by calculated charges at B3LYP/6-31+g level. The results show that the order of binding energies for the three phenyl ether derivatives and CPQT are as follows: BHEEB·CPQT>BHEB·CPQT>1/4DMB·CPQT. Stabilities of the pseudorotaxanes are found to decrease as the temperature increases. These simulated results are consistent with reported experimental results.

Key words: Cyclophane, Phenyl ether derivatives, Pseudorotaxanes, Binding energy, Molecular dynamics

MSC2000: 

  • O641