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dc.contributor.authorHasa, Dritan
dc.contributor.authorPastore, Mariana
dc.contributor.authorGabriele, Benjamin
dc.contributor.authorSchneider Rauber, Gabriela
dc.contributor.authorBond, Andrew
dc.contributor.authorJones, William
dc.date.accessioned2019-05-08T09:41:06Z
dc.date.available2019-05-08T09:41:06Z
dc.date.issued2018-07-03
dc.identifier.citationHasa, 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.en
dc.identifier.issn1466-8033
dc.identifier.urihttps://www.dora.dmu.ac.uk/handle/2086/17782
dc.descriptionThe file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.en
dc.description.abstractTheophylline: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 calculationsen
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen
dc.subjectGreen chemistryen
dc.subjectsolvate formationen
dc.subjectball millingen
dc.subjecttheophyllineen
dc.subjectsolid state kineticsen
dc.titleOn the Kinetics of Solvate Formation through Mechanochemistryen
dc.typeArticleen
dc.identifier.doihttps://doi.org/10.1039/c8ce00871j
dc.peerreviewedYesen
dc.funderNo external funderen
dc.cclicenceCC-BY-NCen
dc.date.acceptance2018-07-03
dc.researchinstituteLeicester Institute for Pharmaceutical Innovation - From Molecules to Practice (LIPI)en


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