Skip to content

Research at St Andrews

Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes

Research output: Research - peer-reviewArticle

DOI

Author(s)

Daniel M. Dawson, Zhipeng Ke, Frederick M. Mack, Rachel Doyle, Giulia P. M. Bignami, Iain A. Smellie, Michael Buehl, Sharon E. Ashbrook

School/Research organisations

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.
Close

Details

Original languageEnglish
Pages (from-to)10512-10515
JournalChemical Communications
Volume53
Issue number76
Early online date29 Aug 2017
DOIs
StatePublished - 28 Sep 2017

Discover related content
Find related publications, people, projects and more using interactive charts.

View graph of relations

Related by author

  1. Paramagnetic NMR of phenolic oxime copper complexes: a joint experimental and density functional study

    Buehl, M., Ashbrook, S. E. M., Dawson, D. M., Doyle, R., Hrobarik, P., Kaupp, M. & Smellie, I. A. 17 Oct 2016 In : Chemistry - A European Journal. 22, 43, p. 15328-15339 11 p.

    Research output: Research - peer-reviewArticle

  2. High-resolution solid-state 13C NMR spectroscopy of the paramagnetic metal-organic frameworks, STAM-1 and HKUST-1

    Dawson, D. M., Jamieson, L. E., Mohideen, M. I. H., McKinlay, A. C., Smellie, I. A., Cadou, R., Keddie, N. S., Morris, R. E. & Ashbrook, S. E. Nov 2012 In : Physical Chemistry Chemical Physics. 15, 3, p. 919-929 11 p.

    Research output: Research - peer-reviewArticle

  3. 17O solid-state NMR spectroscopy of A2B2O7 oxides: quantitative isotopic enrichment and spectral acquisition?

    Fernandes, A., Moran, R., Sneddon, S., Dawson, D. M., McKay, D., Bignami, G. P. M., Blanc, F., Whittle, K. & Ashbrook, S. E. 14 Feb 2018 In : RSC Advances. 8, 13, p. 7089-7101

    Research output: Research - peer-reviewArticle

  4. Cost-effective 17O enrichment and NMR spectroscopy of mixed-metal terephthalate metal-organic frameworks

    Bignami, G. P. M., Davis, Z. H., Dawson, D. M., Morris, S. A., Russell, S. E., McKay, D., Parke, R. E., Iuga, D., Morris, R. E. & Ashbrook, S. E. 28 Jan 2018 In : Chemical Science. 9, 4, p. 850-859

    Research output: Research - peer-reviewArticle

  5. Modulator-controlled synthesis of microporous STA-26, an interpenetrated 8,3-connected zirconium MOF with the the-i topology, and its reversible lattice shift

    Bumstead, A., Cordes, D. B., Dawson, D. M., Chakarova, K. K., Mihaylov, M. Y., Hobday, C. L., Düren, T., Hadjiivanov, K., Slawin, A. M. Z., Ashbrook, S. E., Prasad, R. R. R. & Wright, P. A. 25 Jan 2018 (Accepted/In press) In : Chemistry - A European Journal. In press

    Research output: Research - peer-reviewArticle

Related by journal

  1. Practical synthesis of pharmaceutically relevant molecules enriched in sp3 character

    Campbell, P. S., Jamieson, C., Simpson, I. & Watson, A. J. B. 4 Jan 2018 In : Chemical Communications. 54, 1, p. 46-49

    Research output: Research - peer-reviewArticle

  2. Bypassing the proline/thiazoline requirement of the macrocyclase PatG

    Oueis, E., Stevenson, H., Jaspars, M., Westwood, N. J. & Naismith, J. H. 25 Nov 2017 In : Chemical Communications. 53, 91, p. 12274-12277

    Research output: Research - peer-reviewArticle

  3. Promoting photocatalytic H2 evolution by tuning cation deficiency in la and Cr co-doped SrTiO3

    Hui, J., Zhang, G., Ni, C. & Irvine, J. T. S. 16 Sep 2017 In : Chemical Communications. 53, 72, p. 10038-10041 4 p.

    Research output: Research - peer-reviewArticle

  4. A one-pot tandem chemoselective allylation/cross-coupling via temperature control of a multi-nucleophile/electrophile system

    Xu, C., Fyfe, J. W. B., Seath, C. P., Bennett, S. H. & Watson, A. J. B. 21 Aug 2017 In : Chemical Communications. 53, 65, p. 9139-9142 4 p.

    Research output: Research - peer-reviewArticle

Related by journal

  1. Chemical Communications (Journal)

    Nigel Peter Botting (Editor)
    2005 → …

    Activity: Publication peer-review and editorial workEditor of research journal

ID: 250962539