Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (02): 377-381.doi: 10.3866/PKU.WHXB20090231

• ARTICLE • Previous Articles     Next Articles

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

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


  • O641