On the Kinetics of Solvate Formation through Mechanochemistry
Theophylline:2-pyrrolidone mono (1:1) and sesqui (2:3) solvates have been discovered through variable-amount liquid-assisted grinding (VALAG). The structures and stability of the solvates and the kinetics involved in their formation are investigated both experimentally and theoretically. Ex-situ studies reveal a delayed appearance of the sesquisolvate, and show that sesquisolvate formation occurs via the monosolvate rather than directly from pure theophylline. Theoretical calculations show that the obtained solvates are the thermodynamic products corresponding to the reactant ratio. The kinetics of the transformations were found to be related to the energy required to cleavage the crystals through the softest planes. This was quantified by means of attachment energy calculations
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Citation : Hasa, D., Pastore, M., Arhangelskis, M., Gabriele, B., Cruz Cabeza, A., Schneider Rauber, G., Bond, A., Jones, W. (2019) On the Kinetics of Solvate Formation through Mechanochemistry. CrystEngComm, 21(13), pp. 2097-2104.
ISSN : 1466-8033
Research Institute : Leicester Institute for Pharmaceutical Innovation - From Molecules to Practice (LIPI)
Peer Reviewed : Yes
- Leicester School of Pharmacy