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On the kinetics of solvate formation through mechanochemistry

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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

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Publication details

The article was received on 25 May 2018, accepted on 03 Jul 2018 and first published on 03 Jul 2018


Article type: Paper
DOI: 10.1039/C8CE00871J
Citation: CrystEngComm, 2019, Advance Article
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    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, Advance Article , DOI: 10.1039/C8CE00871J

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