Host-Guest Interactions in ExBox4+

摘要

The host-guest interaction between benzene or azine with the newlysynthesized ExBox4+ complex is studied with the help of DFT. The solvent phaseinteraction energy is found to decrease with gradual substitution of methinegroup 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 developedNCI plot program package along with energy decomposition analysis (EDA) andcharge decomposition analysis (CDA). The interaction is mostly pi-type van derWaals interaction.