Semiempirical PM3, ab initio HF/3-21g*, and DFT B3LYP/6-31g* calculations in vacuum and in solution were performed on the inclusion complexation of cyclobis(paraquat-p-phenylene) with nine symmetric aromatic substrates. A good correlation was found between the theoretical stabilization energies and experimental free energy changes upon complexation.
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We are grateful to the NSFC for the financial support. We also thank Prof. Stoddart for his providing us the crystalline structure of 1 .
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