A computational tool to accurately and quickly predict <sup>19</sup>F NMR chemical shifts of molecules with fluorine–carbon and fluorine

A computational tool to accurately and quickly predict ¹⁹F NMR chemical shifts of molecules with fluorine–carbon and fluorine–boron bonds

Published:2022 Issue:34 Volume:24 Page:20409-20425
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dumon Alexandre S.¹^ORCID,Rzepa Henry S.¹^ORCID,Alamillo-Ferrer Carla²,Bures Jordi²^ORCID,Procter Richard³,Sheppard Tom D.³^ORCID,Whiting Andrew⁴^ORCID

Affiliation:

1. Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, Wood Lane, London W12 OBZ, UK

2. Department of Chemistry, The University of Manchester, Manchester M13 9PL, UK

3. Department of Chemistry, Christopher Ingold Laboratories, University College London, 20 Gordon Street, London, WC1H 0AJ, UK

4. Centre for Sustainable Chemical Processes, Department of Chemistry, Science Laboratories, Durham University, South Road, Durham, DH1 3LE, UK

Abstract

We report the evaluation of DFT-based procedures for predicting 19F NMR chemical shifts for a range of molecules with fluorine bonds, to be used as a tool for the characterisation of reaction intermediates, products and mechanistic pathways.

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02317B

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