Crystal Growth & Design
Crystal Growth & Design
5 years ago

Predicting Cocrystallization Based on Heterodimer Energies: Part II

Predicting Cocrystallization Based on Heterodimer Energies: Part II
Taylor A. Watts, Marina A. Solomos, Jennifer A. Swift
The energy difference between urea···urea heterodimers and urea···triphenylphosphine oxide homodimers is used to predict with 87% accuracy whether cocrystallization is realized experimentally in a series of 30 ortho-, meta-, and para-substituted diphenylureas.

Publisher URL: http://dx.doi.org/10.1021/acs.cgd.7b00922

DOI: 10.1021/acs.cgd.7b00922

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