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dc.contributor.authorDawson, Daniel M.
dc.contributor.authorKe, Zhipeng
dc.contributor.authorMack, Frederick M.
dc.contributor.authorDoyle, Rachel
dc.contributor.authorBignami, Giulia P. M.
dc.contributor.authorSmellie, Iain A.
dc.contributor.authorBuehl, Michael
dc.contributor.authorAshbrook, Sharon E.
dc.date.accessioned2018-08-28T23:33:44Z
dc.date.available2018-08-28T23:33:44Z
dc.date.issued2017-09-28
dc.identifier250962539
dc.identifier84b96cd8-2acb-4282-9284-a6b4fd94b7a0
dc.identifier85029835069
dc.identifier000411589300006
dc.identifier.citationDawson , D M , Ke , Z , Mack , F M , Doyle , R , Bignami , G P M , Smellie , I A , Buehl , M & Ashbrook , S E 2017 , ' Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes ' , Chemical Communications , vol. 53 , no. 76 , pp. 10512-10515 . https://doi.org/10.1039/C7CC05098Den
dc.identifier.issn1359-7345
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131788
dc.identifier.otherORCID: /0000-0002-3396-8857/work/47356697
dc.identifier.otherORCID: /0000-0002-4538-6782/work/56638972
dc.identifier.otherORCID: /0000-0002-8110-4535/work/59464837
dc.identifier.otherORCID: /0000-0002-5829-6487/work/127066311
dc.identifier.urihttps://hdl.handle.net/10023/15900
dc.descriptionThis work was supported by the EPSRC through the Collaborative Computational Project on NMR Crystallography (CCP-NC), via EP/M022501/1. SEA would also like to thank the Royal Society and Wolfson Foundation for a merit award. MB would like to thank EaStCHEM and the School of Chemistry for support and access to a computer cluster maintained by Dr. H. Früchtl. ZK gratefully acknowledges a scholarship from the China Scholarship Council. For research data supporting this publication see DOI: http://dx.doi.org/10.17630/9061ace0-88fb-4a55-a1eb-05e020f369fd.en
dc.description.abstractWe present a strategy for predicting the unusual 1H and 13C shifts in NMR spectra of paramagnetic bisoximato copper(II) complexes using DFT. We demonstrate good agreement with experimental measurements, although 1H-13C correlation spectra show that a combined experimental and theoretical approach remains necessary for full assignment.
dc.format.extent731382
dc.format.extent3156843
dc.language.isoeng
dc.relation.ispartofChemical Communicationsen
dc.subjectQA75 Electronic computers. Computer scienceen
dc.subjectQD Chemistryen
dc.subjectDASen
dc.subject.lccQA75en
dc.subject.lccQDen
dc.titleCalculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexesen
dc.typeJournal articleen
dc.contributor.sponsorEPSRCen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doi10.1039/C7CC05098D
dc.description.statusPeer revieweden
dc.date.embargoedUntil2018-08-30
dc.identifier.grantnumberEP/M022501/1en


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