Ab initio computation for solid-state 31 P NMR of inorganic phosphates: revisiting X-ray structures

The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. Further improvement was found when structures determined by diffraction were geometry optimized. Besides aiding in spectr...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2019-05, Vol.21 (19), p.10070-10074
Main Authors: Pilar, Kartik, Deng, Zeyu, Preefer, Molleigh B, Cooley, Joya A, Clément, Raphaële, Seshadri, Ram, Cheetham, Anthony K
Format: Article
Language:English
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Summary:The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. Further improvement was found when structures determined by diffraction were geometry optimized. Besides aiding in spectral assignment, the cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.
ISSN:1463-9076
1463-9084
DOI:10.1039/C9CP01420A