Ab initio calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene)

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.