Isostructural polymorphs: qualitative insights from energy frameworks

Abstract

Three isostructural polymorphs with two-dimensional and three-dimensional similarities are demonstrated quantitatively from similarity relationship analysis. The similarity dimensions are then visualized and correlated in a novel way via qualitative analysis using ‘energy frameworks’. Two of the three polymorphs with three-dimensional similarities exhibiting identical physical properties have almost equi-energetic crystal structures while the most stable third polymorph exhibits distinct properties. Thereby, structure–property correlations are derived, both quantitatively and qualitatively.