Title: 31P MAS NMR and DFT study of crystalline phosphate matrices
Authors: MARTEL LAURAKOVACS ATTILAPOPA KARINBREGIROUX D.CHARPENTIER THIBAULT
Citation: SOLID STATE NUCLEAR MAGNETIC RESONANCE vol. 105 p. 101638
Publisher: ACADEMIC PRESS INC ELSEVIER SCIENCE
Publication Year: 2020
JRC N°: JRC107028
ISSN: 0926-2040 (online)
URI: https://www.sciencedirect.com/science/article/pii/S0926204019301092#appsec1
https://publications.jrc.ec.europa.eu/repository/handle/JRC107028
DOI: 10.1016/j.ssnmr.2019.101638
Type: Articles in periodicals and books
Abstract: We present the study of the phosphorus local environment by using 31P MAS NMR in a series of seven double monophosphates MIIMIV(PO4)2 (MII and MIV being divalent and tetravalent cations, respectively) of yavapaiite and low-yavapaiite type crystal structures. Solid-state and cluster DFT calculations were found to be efficient for predicting the 31P isotropic chemical shift and chemical shift anisotropy. To achieve this performance, however, a proper computational optimisation of the experimental structural data was required. From the three optimisation methods tested, the full optimisation provided the best reference structure for the calculation of the NMR parameters of the studied phosphates. Also, a better prediction of the chemical shifts was possible by using a correction to the GIPAW calculated shielding
JRC Directorate:Nuclear Safety and Security

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