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Citation: XI Hai-Tao, GAO Ya-Jun, SUN Xiao-Qiang, YIN Kai-Liang, CHEN Cheng-Lung. Binding Energy of the Electron Acceptor Cyclobis (Paraquat-Phenylene) Tetracationic Cyclophane and Electron Donating Phenyl Ether Derivatives[J]. Acta Physico-Chimica Sinica, ;2009, 25(02): 377-381. doi: 10.3866/PKU.WHXB20090231 shu

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

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 Date: 25 September 2008
Available Online: 8 December 2008

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.
- Cyclophane; Phenyl ether derivatives; Pseudorotaxanes; Binding energy; Molecular dynamics
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