Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures-Reference-Cited by-同舟云学术

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

Published:2019 Issue:19 Volume:21 Page:10070-10074
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Pilar Kartik¹²³⁴^ORCID,Deng Zeyu⁵⁶⁷⁸^ORCID,Preefer Molleigh B.¹²³⁴⁹^ORCID,Cooley Joya A.¹²³⁴^ORCID,Clément Raphaële¹²³⁴¹⁰^ORCID,Seshadri Ram¹²³⁴⁹^ORCID,Cheetham Anthony K.¹²³⁴¹¹^ORCID

Affiliation:

1. Materials Research Laboratory

2. University of California Santa Barbara

3. California 93106

4. USA

5. Department of Materials Science and Metallurgy

6. University of Cambridge

7. CB3 0FS Cambridge

8. UK

9. Department of Chemistry and Biochemistry

10. Materials Department

11. Department of Materials Science and Engineering

Abstract

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. The cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

Funder

National Science Foundation

Ras Al Khaimah Center for Advanced Materials

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP01420A

Reference60 articles.

1. Correlations between 31P n.m.r. chemical shifts and structural parameters in crystalline inorganic phosphates

2. Ab initio27Al NMR chemical shifts and quadrupolar parameters for Al2O3phases and their precursors