Jump to main content
Jump to site search

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.

Back to tab navigation

Supplementary files

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, 2018, Accepted Manuscript
  •   Request permissions

    On the Kinetics of Solvate Formation through Mechanochemistry

    D. Hasa, M. Pastore, M. Arhangelskis, B. Gabriele, A. Cruz-Cabeza, G. Schneider Rauber, A. D. Bond and W. Jones, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C8CE00871J

Search articles by author