Intermolecular interactions in organic crystals: gaining insight from electronic structure analysis by density functional theory

Abstract

Conceptual density functional theory is exploited to extend the HSAB (hard and soft acids and bases) principle for investigating the locality and regioselectivity of intermolecular interactions in organic crystals. Local hardness and softness, facilitated by Hirshfeld analysis, appear to quantitatively characterize the strength of intermolecular interactions.