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dc.contributor.authorArhangelskis, Mihailsen
dc.contributor.authorEddleston, Mark Den
dc.contributor.authorReid, Daviden
dc.contributor.authorDay, Graeme Men
dc.contributor.authorBučar, Dejan-Krešimiren
dc.contributor.authorMorris, Andrewen
dc.contributor.authorJones, Billen
dc.date.accessioned2016-05-10T11:46:31Z
dc.date.available2016-05-10T11:46:31Z
dc.date.issued2016-06-15en
dc.identifier.citationArhangelskis et al. Chemistry - A European Journal (2016)en
dc.identifier.issn0947-6539
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/255953
dc.description.abstractFluorescein is known to exist in three tautomeric forms defined as quinoid, zwitterionic and lactoid. In the solid state, the quinoid and zwitterionic forms give rise to red and yellow materials respectively. The lactoid form has not been crystallized pure, although its cocrystal and solvate forms exhibit colors ranging from yellow to green. An explanation for the observed colors of the crystals is found using a combination of UV/Vis spectroscopy and plane-wave DFT calculations. In addition, the role of cocrystal coformers in modifying crystal color is established. Several new crystal structures are determined using a combination of X-ray and electron diffraction, solid-state NMR and crystal structure prediction (CSP). The protocol presented herein may be used to predict color properties of materials prior to their synthesis.
dc.description.sponsorshipM.A. thanks EPSRC for a PhD studentship. M.D.E. acknowledges support from the Interreg V “2 Mers Seas Zeeën” cross-border cooperation program. D.G.R. acknowledges financial support from the MRC. D.K.B. acknowledges University College London for an UCL Excellence Fellowship. A.J.M. acknowledges the support from the Winton Program for the Physics of Sustainability. G.M.D. thanks the Royal Society for funding. This work was performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service (http://www.hpc.cam.ac.uk/), provided by Dell Inc. using Strategic Research Infrastructure Funding from the Higher Education Funding Council for England and funding from the Science and Technology Facilities Council.
dc.languageEnglishen
dc.language.isoenen
dc.publisherWiley
dc.rightsAttribution 4.0 International
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectoptical spectroscopyen
dc.subjectplane-wave DFTen
dc.subjectcoloren
dc.subjecttautomerismen
dc.subjectsurfaceen
dc.titleRationalization of the color properties of fluorescein in the solid state: a combined computational and experimental studyen
dc.typeArticle
dc.description.versionThis is the final version of the article. It first appeared from Wiley via https://doi.org/ 10.1002/chem.201601340en
prism.endingPage10073
prism.publicationDate2016en
prism.publicationNameChemistry - A European Journalen
prism.startingPage10065
prism.volume22en
dc.rioxxterms.funderEPSRC
dc.rioxxterms.funderMRC
dc.rioxxterms.funderSTFC
dcterms.dateAccepted2016-05-05en
rioxxterms.versionofrecord10.1002/chem.201601340en
rioxxterms.versionVoR
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/en
rioxxterms.licenseref.startdate2016-06-15en
dc.contributor.orcidArhangelskis, Mihails [0000-0003-1150-3108]
dc.contributor.orcidReid, David [0000-0003-2464-5295]
dc.contributor.orcidMorris, Andrew [0000-0001-7453-5698]
dc.contributor.orcidJones, Bill [0000-0002-4690-4852]
dc.identifier.eissn1521-3765
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idIsaac Newton Trust (1238(j))
pubs.funder-project-idRoyal Society (nf100747)
pubs.funder-project-idMRC (MR/J007692/1)
pubs.funder-project-idEPSRC (1127438)
pubs.funder-project-idEuropean Regional Development Fund (ERDF) (via Lille University of Science and Technology) (unknown)
cam.orpheus.successThu Jan 30 10:20:21 GMT 2020 - The item has an open VoR version.*
rioxxterms.freetoread.startdate2100-01-01


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Except where otherwise noted, this item's licence is described as Attribution 4.0 International