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Substituent effects on Ni-61 NMR chemical shifts
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dc.contributor.author | Buehl, Michael | |
dc.contributor.author | Peters, Dietmund | |
dc.contributor.author | Herges, Rainer | |
dc.date.accessioned | 2011-02-10T12:50:22Z | |
dc.date.available | 2011-02-10T12:50:22Z | |
dc.date.issued | 2009 | |
dc.identifier | 5312231 | |
dc.identifier | 7d8b2573-b0a7-4a7e-92b1-abdbe8a6aeff | |
dc.identifier | 000268201400025 | |
dc.identifier | 68149094407 | |
dc.identifier.citation | Buehl , 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/b902308a | en |
dc.identifier.issn | 1477-9226 | |
dc.identifier.other | ORCID: /0000-0002-1095-7143/work/48131771 | |
dc.identifier.uri | https://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.abstract | Ni-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.extent | 8 | |
dc.format.extent | 678701 | |
dc.language.iso | eng | |
dc.relation.ispartof | Dalton Transactions | en |
dc.subject | Density-functional computation | en |
dc.subject | Transition-metal-complexes | en |
dc.subject | Correlation-energy | en |
dc.subject | Electron-diffraction | en |
dc.subject | Aromaticity probe | en |
dc.subject | NMR | en |
dc.subject | Spectroscopy | en |
dc.subject | Exchange | en |
dc.subject | Tris(ethylene)nickel(0) | en |
dc.subject | Approximation | en |
dc.subject | QD Chemistry | en |
dc.subject.lcc | QD | en |
dc.title | Substituent effects on Ni-61 NMR chemical shifts | en |
dc.type | Journal article | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | https://doi.org/10.1039/b902308a | |
dc.description.status | Peer reviewed | en |
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