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

Ab initio computation for solid-state 31P 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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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2019-05, Vol.21 (19), p.10070-10074
Hauptverfasser: Pilar, Kartik, Deng, Zeyu, Preefer, Molleigh B, Cooley, Joya A, Clément, Raphaële, Seshadri, Ram, Cheetham, Anthony K
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container_end_page 10074
container_issue 19
container_start_page 10070
container_title Physical chemistry chemical physics : PCCP
container_volume 21
creator Pilar, Kartik
Deng, Zeyu
Preefer, Molleigh B
Cooley, Joya A
Clément, Raphaële
Seshadri, Ram
Cheetham, Anthony K
description 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.
doi_str_mv 10.1039/c9cp01420a
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title Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures
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