NMR shielding constants in group 15 trifluorides-Reference-Cited by-同舟云学术

NMR shielding constants in group 15 trifluorides

Published:2018 Issue:35 Volume:20 Page:23025-23033
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Field-Theodore Terri E.¹²³⁴⁵,Olejniczak Małgorzata⁶⁷⁸⁹^ORCID,Jaszuński Michał¹⁰¹¹¹²⁹^ORCID,Wilson David J. D.¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry and Physics

2. La Trobe Institute for Molecular Science

3. La Trobe University

4. Melbourne

5. Australia

6. Centre of New Technologies

7. University of Warsaw

8. 02-097 Warsaw

9. Poland

10. Institute of Organic Chemistry

11. Polish Academy of Sciences

12. 01-224 Warszawa

Abstract

By combining large basis and complete basis set (CBS) extrapolations of the coupled-cluster equilibrium geometry results with rovibrational and relativistic corrections, we demonstrate that it is possible to achieve near-quantitative accuracy for the NMR shielding constants in three group 15 trifluorides – NF₃, PF₃ and AsF₃.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP04056G

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