Host-Guest Interactions in ExBox4+

TL;DR

This study investigates host-guest interactions between ExBox4+ and benzene or azine using DFT, revealing that substitution affects interaction energy and that the bonding is mainly pi-type van der Waals.

Contribution

It introduces a detailed computational analysis of ExBox4+ host-guest interactions, highlighting the effect of guest substitution on interaction energy and bonding nature.

Findings

Interaction energy decreases with N substitution in guest.

Bonding is predominantly pi-type van der Waals interaction.

NCI, EDA, and CDA analyses elucidate interaction characteristics.

Abstract

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.