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Two heteronuclear dipolar results at the price of one: Quantifying Na/P contacts in phosphosilicate glasses and biomimetic hydroxy-apatite
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
2015 (English)In: Journal of magnetic resonance, ISSN 1090-7807, E-ISSN 1096-0856, Vol. 251, 52-56 p.Article in journal (Refereed) Published
Abstract [en]

The analysis of S{I} recoupling experiments applied to amorphous solids yields a heteronuclear second moment M-2(S-I) that represents the effective through-space dipolar interaction between the detected S spins and the neighboring I-spin species. We show that both M-2(S-I) and M-2(I-S) values are readily accessible from a sole S{I} or I{S} experiment, which may involve either S or I detection, and is naturally selected as the most favorable option under the given experimental conditions. For the common case where I has half-integer spin, an I{S} REDOR implementation is preferred to the S{I} REAPDOR counterpart. We verify the procedure by Na-23{P-31} REDOR and P-31{Na-23} REAPDOR NMR applied to Na2O-CaO-SiO2-P2O5 glasses and biomimetic hydroxyapatite, where the M-2(P-Na) values directly determined by REAPDOR agree very well with those derived from the corresponding M-2(Na-P) results measured by REDOR. Moreover, we show that dipolar second moments are readily extracted from the REAPDOR NMR protocol by a straightforward numerical fitting of the initial dephasing data, in direct analogy with the well-established procedure to determine M-2(S-I) values from REDOR NMR experiments applied to amorphous materials; this avoids the problems with time-consuming numerically exact simulations whose accuracy is limited for describing the dynamics of a priori unknown multi-spin systems in disordered structures.

Place, publisher, year, edition, pages
2015. Vol. 251, 52-56 p.
Keyword [en]
Heteronuclear dipolar recoupling, Na-23{P-31} REDOR, P-31{Na-23} REAPDOR, Silicate glasses, Molecular dynamics simulations
National Category
Chemical Sciences Biological Sciences
Identifiers
URN: urn:nbn:se:su:diva-116552DOI: 10.1016/j.jmr.2014.12.002ISI: 000351252700008PubMedID: 25557863OAI: oai:DiVA.org:su-116552DiVA: diva2:807655
Note

AuthorCount:4;

Available from: 2015-04-24 Created: 2015-04-21 Last updated: 2017-12-04Bibliographically approved

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