Modeling molecule-in-a-crystal: The case of push-pull quinonoids

Abstract

The molecular twist of diaminodicyanoquinodimethanes in the crystalline state is conveniently modeled using solvation-included semiempirical computations employing an adjustable dielectric constant to mimic the molecular environment. The dielectric constants used can be qualitatively correlated to the nature of intermolecular interactions in the respective crystals including a new member of this class of molecules possessing a highly ionic structure. The relevance of this approach to modeling molecules-in-crystals is highlighted.