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Probing crystal nucleation of fenoxycarb from solution through the effect of solvent

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dc.contributor.author Zeglinski, Jacek
dc.contributor.author Kuhs, Manuel
dc.contributor.author Devi, Renuka K.
dc.contributor.author Khamar, Dikshitkumar
dc.contributor.author Hegarty, Avril C.
dc.contributor.author Thompson, Damien
dc.contributor.author Rasmuson, Åke C.
dc.date.accessioned 2019-04-03T11:44:50Z
dc.date.issued 2019
dc.identifier.uri http://hdl.handle.net/10344/7742
dc.description peer-reviewed en_US
dc.description The full text of this article will not be available in ULIR until the embargo expires on the 08/03/2020
dc.description.abstract Induction time experiments, spectroscopic and calorimetric analysis, and molecular modelling were used to probe the influence of solvent on the crystal nucleation of fenoxycarb (FC), a medium-sized, flexible organic molecule. 800 induction times covering a range of supersaturations and crystallisation temperatures in four different solvents were measured to elucidate the relative ease of nucleation. To achieve similar induction times, the required thermodynamic driving force, RTlnS, increases in the order: ethyl acetate < toluene < ethanol < isopropanol. This is roughly matched by the order of interfacial energies calculated using the Classical Nucleation Theory. Solvent-solute interaction strengths were estimated using three methods: solvent-solute enthalpies derived from calorimetric solution enthalpies, solvent-solute interactions from Molecular Dynamics simulations, and the FTIR shifts in the carbonyl stretching corresponding to the solvent-solute interaction. The three methods gave an overall order of solvent-solute interactions increasing in the order: toluene < ethyl acetate < alcohols. Thus, with the exception of FC in toluene, it is found that the nucleation difficulty increases the stronger the solvent binds the solute. en_US
dc.language.iso eng en_US
dc.publisher American Chemical Society en_US
dc.relation.ispartofseries Crystal Growth and Design;19 (4), pp. 2037-2049
dc.relation.uri http://dx.doi.org/10.1021/acs.cgd.8b01387
dc.rights © 2019 ACS This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work seehttp://dx.doi.org/10.1021/acs.cgd.8b01387 en_US
dc.subject crystal nucleation en_US
dc.subject FTIR en_US
dc.subject solution calorimetry en_US
dc.subject molecular dynamics en_US
dc.subject density functional theory en_US
dc.subject statistical analysis en_US
dc.title Probing crystal nucleation of fenoxycarb from solution through the effect of solvent en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.1021/acs.cgd.8b01387
dc.contributor.sponsor SFI en_US
dc.contributor.sponsor Swedish Research Council en_US
dc.relation.projectid 10/IN.1/B3038 en_US
dc.relation.projectid 11/SIRG/B2111 en_US
dc.relation.projectid 621-2010-5391 en_US
dc.relation.projectid 12/IA/1683 en_US
dc.date.embargoEndDate 2020-03-08
dc.embargo.terms 2020-03-08 en_US
dc.rights.accessrights info:eu-repo/semantics/embargoedAccess en_US


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