Theoretical studies of host-guest interaction in the cavity of the nanoporous [Rh _2bza _4pyz] _n crystal

摘要

Intermolecular interactions in nano-porous crystals were studied theoretically as related to adsorption properties. The crystal [Rh _2bza _4pyz] _n, which had been reported by Mori, Takamizawa and their co-workers in detailed, was employed in this study. As adsorbed magnetic radicals, a oxygen molecule (O _2; S = 1) was treated. Adsorption energies ΔE _(ads) are defined for quantitative discussion for host-guest interaction. From the calculated results by our MO calculations, weak attractive interactions between adsorbed O _2 and surrounding four ph-groups (delegated to benzene) existed. In addition, stable structure of O _2 molecules over one benzene molecule was studied. From the results, parallel structure is more stable than perpendicular structure. Physisorption phenomena in intermediate distance region (R = 3.4) contributes to energy stabilization.