umu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Predicting O-17 NMR chemical shifts of polyoxometalates using density functional theory
2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 11, 8235-8241 p.Article in journal (Refereed) Published
Abstract [en]

We have investigated the computation of O-17 NMR chemical shifts of a wide range of polyoxometalates using density functional theory. The effects of basis sets and exchange-correlation functionals are explored, and whereas pure DFT functionals generally predict the chemical shifts of terminal oxygen sites quite well, hybrid functionals are required for the prediction of accurate chemical shifts in conjunction with linear regression. By using PBE0/def2-tzvp//PBE0/cc-pvtz(H-Ar), lanl2dz(K-) we have computed the chemical shifts of 37 polyoxometalates, corresponding to 209 O-17 NMR signals. We also show that at this level of theory the protonation-induced pH dependence of the chemical shift of the triprotic hexaniobate Lindqvist anion, [HxNb6O19]((8-x)), can be reproduced, which suggests that hypotheses regarding loci of protonation can be confidently tested.

Place, publisher, year, edition, pages
2016. Vol. 18, no 11, 8235-8241 p.
National Category
Inorganic Chemistry Theoretical Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-129102DOI: 10.1039/c5cp07766dISI: 000372229700071PubMedID: 26925832OAI: oai:DiVA.org:umu-129102DiVA: diva2:1058399
Funder
Australian Research Council, DP110105530Australian Research Council, DP130100483
Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2017-02-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Ohlin, C. André
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Inorganic ChemistryTheoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 30 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf