Issue 13, 2019

On the kinetics of solvate formation through mechanochemistry

Abstract

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 was found to be related to the energy required to cleave the crystals through the softest planes. This was quantified by means of attachment energy calculations.

Graphical abstract: On the kinetics of solvate formation through mechanochemistry

Supplementary files

Article information

Article type
Paper
Submitted
25 Maijs 2018
Accepted
03 Jūl. 2018
First published
03 Jūl. 2018

CrystEngComm, 2019,21, 2097-2104

On the kinetics of solvate formation through mechanochemistry

D. Hasa, M. Pastore, M. Arhangelskis, B. Gabriele, A. J. Cruz-Cabeza, G. S. Rauber, A. D. Bond and W. Jones, CrystEngComm, 2019, 21, 2097 DOI: 10.1039/C8CE00871J

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