Exploiting NMR spectroscopy: Local structure and disorder in solids

2022

Origin of the temperature dependence of ¹³C pNMR shifts for copper paddlewheel MOFs

Ke, Z., Dawson, D., Ashbrook, S. E. & Buehl, M., 3 Feb 2022, (E-pub ahead of print) In: Chemical Science. Advance Article, 12 p.

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2021

Exploring cation disorder in mixed-metal pyrochlore ceramics using ¹⁷O NMR spectroscopy and first-principles calculations

Fernandes, A., Moran, R. F., McKay, D., Griffiths, B., Herlihy, A., Whittle, K. R., Dawson, D. M. & Ashbrook, S. E., Aug 2021, In: Magnetic Resonance in Chemistry. 59, 9-10, 14 p.

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Thermal dehydrofluorination of GaPO-34 revealed by NMR crystallography

Dawson, D. M., Macfarlane, L. E., Amri, M., Walton, R. I. & Ashbrook, S. E., 24 Jan 2021, (E-pub ahead of print) In: Journal of Physical Chemistry C. Articles ASAP

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2020

Application of NMR crystallography to highly disordered templated materials: extensive local structural disorder in the gallophosphate GaPO-34A

Ashbrook, S. E., Dawson, D. M., Gan, Z., Hooper, J. E., Hung, I., Macfarlane, L. E., McKay, D., McLeod, L. K. & Walton, R. I., 4 Aug 2020, (E-pub ahead of print) In: Inorganic Chemistry. Article ASAP

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Facile, room-temperature ¹⁷O enrichment of zeolite frameworks revealed by solid-state NMR spectroscopy

Pugh, S. M., Wright, P. A., Law, D., Thompson, N. & Ashbrook, S. E., 15 Jan 2020, In: Journal of the American Chemical Society. 142, 2, p. 900-906 7 p.

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Following the unusual breathing behaviour of ¹⁷O-enriched mixed-metal (Al,Ga)-MIL-53 using NMR crystallography

Rice, C. M., Davis, Z. H., McKay, D., Bignami, G. P. M., Chitac, R. G., Dawson, D. M., Morris, R. E. & Ashbrook, S. E., 14 Jul 2020, In: Physical Chemistry Chemical Physics. 22, 26, p. 14514-14526 13 p.

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Synthesis and polymorphism of mixed aluminium-gallium oxides

Cook, D. S., Hooper, J. E., Dawson, D. M., Fisher, J. M., Thompsett, D., Ashbrook, S. E. & Walton, R. I., 24 Feb 2020, (E-pub ahead of print) In: Inorganic Chemistry. Article ASAP

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2019

¹³C pNMR of “crumple zone” Cu(II) isophthalate metal-organic frameworks

Dawson, D. M., Sansome, C. E. F., McHugh, L. N., McPherson, M. J., McCormick McPherson, L. J., Morris, R. E. & Ashbrook, S. E., 14 May 2019, (E-pub ahead of print) In: Solid State Nuclear Magnetic Resonance. In press

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A picture of disorder in hydrous wadsleyite – under the combined microscope of solid-state NMR spectroscopy and ab initio random structure searching

McKay, D., Moran, R. F., Dawson, D. M., Griffin, J. M., Sturniolo, S., Pickard, C. J., Berry, A. J. & Ashbrook, S. E., 20 Feb 2019, In: Journal of the American Chemical Society. 141, 7, p. 3024–3036 13 p.

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A procedure for identifying possible products in the Assembly-Disassembly-Organisation-Reassembly (ADOR) synthesis of zeolites

Henkelis, S. E., Mazur, M., Rice, C. M., Bignami, G. P. M., Wheatley, P. S., Ashbrook, S. E., Čejka, J. & Morris, R. E., 25 Jan 2019, (E-pub ahead of print) In: Nature Protocols. 14 p.

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Ensemble-based modeling of the NMR spectra of solid solutions: cation disorder in Y₂(Sn,Ti)₂O₇

Moran, R. F., McKay, D., Tornstrom, P., Aziz, A., Fernandes, A., Grau-Crespo, R. & Ashbrook, S. E., 6 Nov 2019, In: Journal of the American Chemical Society. 141, 44, p. 17838-17846 9 p.

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Fast room temperature lability of aluminosilicate zeolites

Heard, C. J., Grajciar, L., Rice, C. M., Pugh, S. M., Nachtigall, P., Ashbrook, S. E. & Morris, R. E., 16 Oct 2019, In: Nature Communications. 10, 7 p., 4690.

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Is the ³¹P chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?

Dawson, D. M., Moran, R. F., Sneddon, S. & Ashbrook, S. E., May 2019, In: Magnetic Resonance in Chemistry. 57, 5, p. 176-190

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Nuclear magnetic resonance spectroscopy as a dynamical structural probe of hydrogen under high pressure

Monserrat, B., Ashbrook, S. E. & Pickard, C., 1 Apr 2019, In: Physical Review Letters. 122, 13, 135501.

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Sensitivity improvement in 5QMAS NMR Experiments Using FAM-N Pulses

Kanwal, N., Colaux, H., Dawson, D. M., Nishyama, Y. & Ashbrook, S. E., Aug 2019, In: Solid State Nuclear Magnetic Resonance. 100, p. 1-10 10 p.

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Visualization of the effect of additives on the nanostructures of individual bio-inspired calcite crystals

Ihli, J., Clark, J. N., Kanwal, N., Kim, Y. Y., Holden, M. A., Harder, R. J., Tang, C. C., Ashbrook, S. E., Robinson, I. K. & Meldrum, F. C., 28 Jan 2019, In: Chemical Science. 10, 4, p. 1176-1185 10 p.

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2018

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, (E-pub ahead of print) In: RSC Advances. 8, 13, p. 7089-7101

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A bifunctional MOF catalyst containing metal-phosphine and Lewis acidic active sites

Prasad, R. R. R., Dawson, D. M., Cox, P. A., Ashbrook, S. E., Wright, P. A. & Clarke, M. L., 12 Oct 2018, In: Chemistry - A European Journal. 24, 57, p. 15309-15318

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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

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Hydrolytic stability in hemilabile metal–organic frameworks

McHugh, L. N., McPherson, M. J., McCormick, L. J., Morris, S. A., Wheatley, P. S., Teat, S. J., McKay, D., Dawson, D. M., Sansome, C. E. F., Ashbrook, S. E., Stone, C. A., Smith, M. W. & Morris, R. E., Nov 2018, In: Nature Chemistry. 10, 11, p. 1096–1102 7 p.

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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., 23 Mar 2018, (E-pub ahead of print) In: Chemistry - A European Journal. Early View, 13 p.

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Polymorphism, weak interactions and phase transitions in chalcogen-phosphorus heterocycles

Sanz Camacho, P., Stanford, M., McKay, D., Dawson, D. M., Athukorala Arachchige, K. S., Cordes, D. B., Slawin, A. M. Z., Woollins, J. D. & Ashbrook, S. E., 1 Aug 2018, In: Chemistry - A European Journal. 24, 43, p. 11067-11081

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2017

A gel aging effect in the synthesis of open-framework gallium phosphates: structure solution and solid-state NMR of a large-pore, open-framework material

Broom, L., Clarkson, G., Guillou, N., Hooper, J. E., Dawson, D. M., Tang, C. C., Ashbrook, S. E. & Walton, R., 28 Dec 2017, In: Dalton Transactions. 46, 48, p. 16895-16904 16895.

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Determining the surface structure of silicated alumina catalysts via isotopic enrichment and dynamic nuclear polarization surface-enhanced NMR spectroscopy

Rankin, A. G. M., Webb, P. B., Dawson, D. M., Viger-Gravel, J., Walder, B., Emsley, L. & Ashbrook, S. E., 19 Oct 2017, In: Journal of Physical Chemistry C. 121, 41, p. 22977-22984

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Porous zinc and cobalt 2-nitroimidazolate frameworks with six-membered ring windows and a layered cobalt 2-nitroimidazolate polymorph

Orsi, A., Price, D. J., Kahr, J., Pillai, R. S., Sneddon, S., Cao, S., Benoit, V., Łozińska, M. M., Cordes, D. B., Slawin, A. M. Z., Llewellyn, P. L., Casely, I., Ashbrook, S. E., Maurin, G. & Wright, P. A., 14 Mar 2017, In: CrystEngComm. 19, 10, p. 1377-1388 12 p.

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Synthesis, isotopic enrichment and solid-state NMR characterization of zeolites derived from the assembly, disassembly, organisation, reassembly process

Bignami, G. P. M., Dawson, D. M., Seymour, V. R., Wheatley, P. S., Morris, R. E. & Ashbrook, S. E., 12 Apr 2017, In: Journal of the American Chemical Society. 139, 14, p. 5140-5148 9 p.

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The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography

Dawson, D. M., Walton, R. I., Wimperis, S. & Ashbrook, S. E., 1 Mar 2017, In: Acta Crystallographica Section C Structural Chemistry. C73, 3, p. 191-201 11 p.

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2016

Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

Ashbrook, S. E. & McKay, D., 7 Jun 2016, In: Chemical Communications. 52, 45, p. 7186-7204

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Investigating unusual homonuclear intermolecular “through-space” J couplings in organochalcogen systems

Sanz Camacho, P., McKay, D., Dawson, D. M., Kirst, C., Yates, J. R., Green, T. F. G., Cordes, D. B., Slawin, A. M. Z., Woollins, J. D. & Ashbrook, S. E., 7 Nov 2016, In: Inorganic Chemistry. 55, 21, p. 10881-10887 7 p.

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

Buehl, M., Ashbrook, S. E., Dawson, D. M., Doyle, R., Hrobarik, P., Kaupp, M. & Smellie, I. A., 7 Oct 2016, In: Chemistry - A European Journal. 22, 43, p. 15328-15339 11 p.

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Phase composition and disorder in La₂(Sn,Ti)₂O₇ ceramics: new insights from NMR crystallography

Fernandes, A., McKay, D., Sneddon, S., Dawson, D. M., Lawson, S., Veazey, R., Whittle, K. & Ashbrook, S. E., 15 Sept 2016, In: Journal of Physical Chemistry C. 120, 36, p. 20288-20296

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Exploiting NMR spectroscopy: Local structure and disorder in solids

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