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What a difference a methyl group makes-probing choline-urea molecular interactions through urea structure modification

2019Journal article Open access
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dc.contributor.authorSilva, Liliana P.
dc.contributor.authorAraújo, Catarina
dc.contributor.authorAbranches, Dinis O.
dc.contributor.authorMelle-Franco, Manuel
dc.contributor.authorMartins, Mónia A.R.
dc.contributor.authorNolasco, Mariela M.
dc.contributor.authorRibeiro-Claro, Paulo J.A.
dc.contributor.authorPinho, Simão
dc.contributor.authorCoutinho, João A.P.
dc.date.accessioned2018-02-19T10:00:00Z
dc.date.accessioned2020-01-03T17:06:59Z
dc.date.available2018-01-19T10:00:00Z
dc.date.available2020-01-03T17:06:59Z
dc.date.issued2019
dc.description.abstractThere is a lack of fundamental knowledge on deep eutectic solvents, even for the most extensively studied mixtures, such as the mixture of cholinium chloride and urea, which prevents a judicious choice of components to prepare new solvents. The objective of this work is to study and understand the fundamental interactions between cholinium chloride and urea that lead to the experimentally observed melting temperature depression. To do so, the structure of urea was strategically and progressively modified, in order to block certain interaction centres, and the solid–liquid equilibrium data of each new binary system was experimentally measured. Using this approach, it was concluded that the most important interaction between cholinium chloride and urea occurs through hydrogen bonding between the chloride anion and the amine groups. Any blockage of these groups severely hampers the melting point depression effect. Raman spectroscopy and DFT calculations were utilized to study in more detail this hydrogen bonding and its nuances.
dc.description.sponsorshipThis work was developed in the scope of the project CICECO – Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (Ref. FCT UID/CTM/50011/2019) and Associate Laboratory LSRELCM, POCI-01-0145-FEDER-006984 (Ref. FCT UID/EQU/50020/2019), and project MultiBiorefinery (POCI-01-0145-FEDER-016403), all financed by national funds through the FCT/ MCTES (PIDDAC) and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement. M. A. R. M. acknowledges financial support from NORTE-01-0145-FEDER-000006 – funded by NORTE2020 through PT2020 and ERDF. L. P. S. acknowledges FCT for her PhD grant (SFRH/BD/135976/2018). C. F. A. acknowledges FCT for her PhD grant (SFRH/BD/129040/2017). M. M. N. and M. M. F. acknowledge FCT for their researcher contracts (IF/01468/2015 and IF/00894/2015 respectively) under the program IF 2015.
dc.description.versioninfo:eu-repo/semantics/publishedVersionen_EN
dc.identifier.citationSilva, Liliana P.; Araújo, Catarina F.; Abranches, Dinis O.; Melle-Franco, Manuel; Martins, Mónia A.R.; Nolasco, Mariela M.; Ribeiro-Claro, Paulo J.A.; Pinho, Simão P.; Coutinho, João A.P. (2019). What a difference a methyl group makes-probing choline-urea molecular interactions through urea structure modification. Physical Chemistry Chemical Physics. ISSN 1463-9076. 21, p. 18278-18289en_EN
dc.identifier.doi10.1039/c9cp03552den_EN
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/10198/20084
dc.language.isoeng
dc.peerreviewedyesen_EN
dc.relationPT2020
dc.titleWhat a difference a methyl group makes-probing choline-urea molecular interactions through urea structure modificationen_EN
dc.typejournal article
dspace.entity.typePublication
person.familyNamePinho
person.givenNameSimão
person.identifier810882
person.identifier.ciencia-id481D-73AD-8D0F
person.identifier.orcid0000-0002-9211-857X
person.identifier.ridD-4148-2013
person.identifier.scopus-author-id7003570175
rcaap.rightsopenAccessen_EN
rcaap.typearticleen_EN
relation.isAuthorOfPublication8ef7789a-34f3-4915-a666-4efe26272a30
relation.isAuthorOfPublication.latestForDiscovery8ef7789a-34f3-4915-a666-4efe26272a30

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