Theoretical study of inclusion properties of 1,2,4,5-tetra(morpholinocarbonyl)-benzene

Abstract

Molecular inclusion by the new amide host molecule (TMB) has been reconsidered by calculating crystal stabilization energies of guest molecules in (TMB + guest) system from simple intermolecular potential functions used by caillet and Claverie. Water, ethylene glycol, methanol, and ethanol have been employed as guest molecules adn their relative stabilities are considered. Water is found to be the most suitable guest molecule in (TMB + guest) system. It also found that the guest-guest interaction is the most important facotor in determining the relative stabilities of guest molecules in (TMB + guest) system. Moreover, electrostatic energy plays a most important role in total interaction energy.