Evaluating the Energetic Driving Force for Cocrystal Formation
- Christopher R. Taylor (4722948)
- Graeme M. Day (1297449)
DOIAbstract
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<sup>–1</sup> 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 systemshydrogen-bonded, halogen-bonded, and weakly bound cocrystalsfinding that, contrary to chemical intuition, the presence of hydrogen or halogen bond interactions is not ne...
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