Evaluating the Energetic Driving Force for Cocrystal Formation

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 m...

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Bibliographic Details
Published in:Crystal growth & design 2018-02, Vol.18 (2), p.892-904
Main Authors: Taylor, Christopher R, Day, Graeme M
Format: Article
Language:English
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Summary: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 (
ISSN:1528-7483
1528-7505
DOI:10.1021/acs.cgd.7b01375