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Site-resolved H-2 relaxation experiments in solid materials by global line-shape analysis of MAS NMR spectra
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center. Innventia AB, Sweden.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
2016 (English)In: Journal of magnetic resonance (San Diego, Calif. 1997: Print), ISSN 1090-7807, E-ISSN 1096-0856, Vol. 268, 18-24 p.Article in journal (Refereed) PublishedText
Abstract [en]

We investigate a way one can achieve good spectral resolution in H-2 MAS NMR experiments. The goal is to be able to distinguish between and study sites in various deuterated materials with small chemical shift dispersion. We show that the H-2 MAS NMR spectra recorded during a spin-relaxation experiment are amenable to spectral decomposition because of the different evolution of spectral components during the relaxation delay. We verify that the results are robust by global least-square fitting of the spectral series both under the assumption of specific line shapes and without such assumptions (COmponent-REsolved spectroscopy, CORE). In addition, we investigate the reliability of the developed protocol by analyzing spectra simulated with different combinations of spectral parameters. The performance is demonstrated in a model material of deuterated poly(methacrylic acid) that contains two H-2 spin populations with similar chemical shifts but different quadrupole splittings. In H-2-exchanged cellulose containing two H-2 spin populations with very similar chemical shifts and quadrupole splittings, the method provides new site-selective information about the molecular dynamics.

Place, publisher, year, edition, pages
2016. Vol. 268, 18-24 p.
Keyword [en]
Solid state NMR, Magic angle spinning, Spectral resolution, Chemical shift, Longitudinal relaxation
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-189795DOI: 10.1016/j.jmr.2016.04.014ISI: 000378185900003PubMedID: 27152833ScopusID: 2-s2.0-84967017601OAI: oai:DiVA.org:kth-189795DiVA: diva2:949614
Note

QC 20160721

Available from: 2016-07-21 Created: 2016-07-15 Last updated: 2016-07-21Bibliographically approved

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Lindh, Erik L.Stilbs, PeterFuro, Istvan
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Applied Physical ChemistryWallenberg Wood Science Center
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Journal of magnetic resonance (San Diego, Calif. 1997: Print)
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