Evaluating the Energetic Driving Force for Cocrystal Formation.

ABSTRACT: We present a periodic density functional theory study of the stability of 350 organic cocrystals relative to their pure single-component structures, the largest study of cocrystals yet performed with high-level computational methods. Our calculations demonstrate that cocrystals are on average 8 kJ mol^-1 more stable than their constituent single-component structures and are very rarely (<5% of cases) less stable; cocrystallization is almost always a thermodynamically favorable process. We consider the variation in stability between different categories of systems-hydrogen-bonded, halogen-bonded, and weakly bound cocrystals-finding that, contrary to chemical intuition, the presence of hydrogen or halogen bond interactions is not necessarily a good predictor of stability. Finally,

SUBMITTER: Taylor CR 

PROVIDER: S-EPMC5806084 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature