Host-Guest Interactions in ExBox4+

The host-guest interaction between benzene or azine with the newly synthesized ExBox4+ complex is studied with the help of DFT. The solvent phase interaction energy is found to decrease with gradual substitution of methine group of guest benzene ring with N atom in the resultant azine@ExBox4+ complex. The nature of bonding interaction is studied with the help of newly developed NCI plot program package along with energy decomposition analysis (EDA) and charge decomposition analysis (CDA). The interaction is mostly pi-type van der Waals interaction.