NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin

NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin–spin coupling

Published:2020 Issue:37 Volume:22 Page:21350-21359
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Jaszuński Michał¹²³⁴^ORCID,Sauer Stephan P. A.⁵⁶⁷⁸^ORCID,Faber Rasmus⁵⁹¹⁰¹¹⁸^ORCID,Wilson David J. D.¹²¹³¹⁴¹⁵¹⁶^ORCID

Affiliation:

1. Institute of Organic Chemistry

2. Polish Academy of Sciences

3. 01-224 Warsaw

4. Poland

5. Department of Chemistry

6. University of Copenhagen

7. Copenhagen Ø

8. Denmark

9. Technical University of Denmark

10. Kgs

11. Lyngby

12. Department of Chemistry and Physics

13. La Trobe Institute for Molecular Science

14. La Trobe University

15. Melbourne

16. Australia

Abstract

NMR shielding and spin–spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02730H

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