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Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes
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dc.contributor.author | Dawson, Daniel M. | |
dc.contributor.author | Ke, Zhipeng | |
dc.contributor.author | Mack, Frederick M. | |
dc.contributor.author | Doyle, Rachel | |
dc.contributor.author | Bignami, Giulia P. M. | |
dc.contributor.author | Smellie, Iain A. | |
dc.contributor.author | Buehl, Michael | |
dc.contributor.author | Ashbrook, Sharon E. | |
dc.date.accessioned | 2018-08-28T23:33:44Z | |
dc.date.available | 2018-08-28T23:33:44Z | |
dc.date.issued | 2017-09-28 | |
dc.identifier | 250962539 | |
dc.identifier | 84b96cd8-2acb-4282-9284-a6b4fd94b7a0 | |
dc.identifier | 85029835069 | |
dc.identifier | 000411589300006 | |
dc.identifier.citation | Dawson , 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/C7CC05098D | en |
dc.identifier.issn | 1359-7345 | |
dc.identifier.other | ORCID: /0000-0002-1095-7143/work/48131788 | |
dc.identifier.other | ORCID: /0000-0002-3396-8857/work/47356697 | |
dc.identifier.other | ORCID: /0000-0002-4538-6782/work/56638972 | |
dc.identifier.other | ORCID: /0000-0002-8110-4535/work/59464837 | |
dc.identifier.other | ORCID: /0000-0002-5829-6487/work/127066311 | |
dc.identifier.uri | https://hdl.handle.net/10023/15900 | |
dc.description | This 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.abstract | We 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.extent | 731382 | |
dc.format.extent | 3156843 | |
dc.language.iso | eng | |
dc.relation.ispartof | Chemical Communications | en |
dc.subject | QA75 Electronic computers. Computer science | en |
dc.subject | QD Chemistry | en |
dc.subject | DAS | en |
dc.subject.lcc | QA75 | en |
dc.subject.lcc | QD | en |
dc.title | Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes | en |
dc.type | Journal article | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | 10.1039/C7CC05098D | |
dc.description.status | Peer reviewed | en |
dc.date.embargoedUntil | 2018-08-30 | |
dc.identifier.grantnumber | EP/M022501/1 | en |
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