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dc.contributor.authorSanz Camacho, Paula
dc.contributor.authorStanford, Martin
dc.contributor.authorMcKay, David
dc.contributor.authorDawson, Daniel McLean
dc.contributor.authorAthukorala Arachchige, Kasun Sankalpa
dc.contributor.authorCordes, David Bradford
dc.contributor.authorSlawin, Alexandra Martha Zoya
dc.contributor.authorWoollins, J. Derek
dc.contributor.authorAshbrook, Sharon Elizabeth
dc.identifier.citationSanz Camacho , P , Stanford , M , McKay , D , Dawson , D M , Athukorala Arachchige , K S , Cordes , D B , Slawin , A M Z , Woollins , J D & Ashbrook , S E 2018 , ' Polymorphism, weak interactions and phase transitions in chalcogen-phosphorus heterocycles ' , Chemistry - A European Journal , vol. 24 , no. 43 , pp. 11067-11081 .
dc.identifier.otherPURE: 253160715
dc.identifier.otherPURE UUID: 4edc20f4-833b-4a19-b735-d88a9fee4d15
dc.identifier.otherScopus: 85050960295
dc.identifier.otherORCID: /0000-0002-5366-9168/work/46569127
dc.identifier.otherORCID: /0000-0003-0362-7848/work/46569357
dc.identifier.otherORCID: /0000-0002-4538-6782/work/56638997
dc.identifier.otherORCID: /0000-0002-9527-6418/work/56862017
dc.identifier.otherORCID: /0000-0002-1498-9652/work/59464702
dc.identifier.otherORCID: /0000-0002-8110-4535/work/59464845
dc.identifier.otherWOS: 000440547400021
dc.descriptionWe would like to thank the ERC (EU FP7 Consolidator Grant 614290 “EXONMR”) and EPSRC for computational support through the Collaborative Computational Project on NMR Crystallography (CCP-NC), via EP/M022501/1 and EP/J010510/1. SEA would like to thank the Royal Society and the Wolfson Foundation for a merit award. The research data (and/or materials) supporting this publication can be accessed at DOI: 10.17630/d0b365a1-b647-4556-b6f8-24d99d0c7a8a.en
dc.description.abstractA series of P−E‐containing heterocycles (E=chalcogen) with aromatic backbones were synthesised and characterised by single‐crystal and powder XRD, microanalysis and mass spectrometry. Solution‐ and solid‐state 31P and 77Se NMR spectroscopy revealed significant differences between the NMR parameters in solution and in the solid state, related to conformational changes in the molecules. Many compounds were shown to exhibit a number of different polymorphic structures (identified by single‐crystal XRD), although the bulk material studied by solid‐state NMR spectroscopy often contained just one major polymorph. For the unoxidised heterocycles, the presence of weak intermolecular J couplings was also investigated by DFT calculations.
dc.relation.ispartofChemistry - A European Journalen
dc.rights© 2018 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.en
dc.subjectNMR spectroscopyen
dc.subjectPhosphorus heterocyclesen
dc.subjectX-ray diffractionen
dc.subjectQD Chemistryen
dc.titlePolymorphism, weak interactions and phase transitions in chalcogen-phosphorus heterocyclesen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.Office of the Principalen
dc.description.statusPeer revieweden

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