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dc.contributor.authorPallipurath, Anuradha
dc.contributor.authorSkelton, Jonathan M.
dc.contributor.authorDelori, Amit
dc.contributor.authorDuffy, Connor
dc.contributor.authorErxleben, Andrea
dc.contributor.authorJones, William
dc.date.accessioned2017-05-24T10:36:31Z
dc.date.available2017-05-24T10:36:31Z
dc.date.issued2015-09-04
dc.identifier.citationPallipurath, A., Skelton, J.M., Delori, A., Duffy, C., Erxleben, A., Jones, W. (2015) 'Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling'. Crystengcomm, 17 :7684-7692.en_IE
dc.identifier.issn1466-8033
dc.identifier.urihttp://hdl.handle.net/10379/6542
dc.description.abstractFour new crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone) with 4,4'-bipyridine, 4-(2-pyridine-4-ethyl)pyridine, 1,3-di.4-pyridyl)propane and 2-hydroxy pyridine are reported. Adduct formation leads to colour shifts, which are characterised by UV/visible spectroscopy. Complementary quantum-chemical calculations are used to study the energetics of the adduct formation, and to gain insight into the origin of the observed colour changes.en_IE
dc.description.sponsorshipJMS gratefully acknowledges financial support from an EPSRC Programme Grant (no. EP/K004956/1). The computational modelling was carried out using the Balena HPC system, maintained by the Bath University Computing Service, and the ARCHER supercomputer, accessed through membership of the UK’s HPC Materials Chemistry Consortium, which is funded by EPSRC Grant No. EP/L000202.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherRoyal Society of Chemistryen_IE
dc.relation.ispartofCrystengcommen
dc.subjectSolid stateen_IE
dc.subjectPharmaceutical cocrystalsen_IE
dc.subjectLuminescent propertiesen_IE
dc.subjectCo-crystalen_IE
dc.subjectSolubilityen_IE
dc.subjectDrugen_IE
dc.subjectFormen_IE
dc.subjectAcetaminophenen_IE
dc.subjectDerivativesen_IE
dc.subjectInclusionen_IE
dc.titleCrystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modellingen_IE
dc.typeArticleen_IE
dc.date.updated2017-05-18T12:44:34Z
dc.identifier.doi10.1039/c5ce01644d
dc.local.publishedsourcehttp://dx.doi.org/10.1039/c5ce01644den_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|
dc.internal.rssid9970052
dc.local.contactAndrea Erxleben, School Of Chemistry, Room 150, Arts/Science Building, Nui Galway. 2483 Email: andrea.erxleben@nuigalway.ie
dc.local.copyrightcheckedNo
dc.local.versionSUBMITTED
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