缺电子联吡啶环蕃与富电子苯醚链的结合能

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

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.

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 CPQT was optimized by AM1 and B3LYP/6-31＋g. Charges generated by the Material 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.