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dc.contributor.authorBuehl, Michael
dc.contributor.authorPeters, Dietmund
dc.contributor.authorHerges, Rainer
dc.date.accessioned2011-02-10T12:50:22Z
dc.date.available2011-02-10T12:50:22Z
dc.date.issued2009
dc.identifier.citationBuehl , M , Peters , D & Herges , R 2009 , ' Substituent effects on Ni-61 NMR chemical shifts ' , Dalton Transactions , no. 30 , pp. 6037-6044 . https://doi.org/10.1039/b902308aen
dc.identifier.issn1477-9226
dc.identifier.otherPURE: 5312231
dc.identifier.otherPURE UUID: 7d8b2573-b0a7-4a7e-92b1-abdbe8a6aeff
dc.identifier.otherWOS: 000268201400025
dc.identifier.otherScopus: 68149094407
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131771
dc.identifier.urihttp://hdl.handle.net/10023/1674
dc.description"This paper is published as part of a Dalton Transactions themed issue on: The Synergy between Theory and Experiment"en
dc.description.abstractNi-61 chemical shifts of Ni(all-trans-cdt) L (cdt = cyclododecatriene, L = none, CO, PMe3), Ni(CO)(4), Ni(C2H4)(2)(PMe3), Ni(cod)(2) (cod = cyclooctadiene) and Ni(PX3)(4) (X = Me, F, Cl) are computed at the GIAO (gauge-including atomic orbitals), BPW91, B3LYP and BHandHLYP levels, using BP86-optimised geometries and an indirect referencing scheme. For this set of compounds, substituent effects on delta(Ni-61) are better described with hybrid functionals than with the pure BPW91 functional. On going from Ni(all-trans-cdt) to Ni(all-cis-cdt) the computations predict substantial shielding of the Ni-61 nucleus by nearly 700 ppm, as well as a sharp increase of the electric field gradient at this position. The latter result is predicted to afford an undetectably broad Ni-61 NMR line for the all-cis-cdt complex, rationalizing the apparent failure to record the NMR spectrum experimentally.
dc.format.extent8
dc.language.isoeng
dc.relation.ispartofDalton Transactionsen
dc.rightsThis is the revised, accepted version of this article following peer review. Published version (c)2009 The Royal Society of Chemistryen
dc.subjectDensity-functional computationen
dc.subjectTransition-metal-complexesen
dc.subjectCorrelation-energyen
dc.subjectElectron-diffractionen
dc.subjectAromaticity probeen
dc.subjectNMRen
dc.subjectSpectroscopyen
dc.subjectExchangeen
dc.subjectTris(ethylene)nickel(0)en
dc.subjectApproximationen
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleSubstituent effects on Ni-61 NMR chemical shiftsen
dc.typeJournal articleen
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1039/b902308a
dc.description.statusPeer revieweden


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