Jump to main content
Jump to site search

Issue 35, 2018
Previous Article Next Article

NMR shielding constants in group 15 trifluorides

Author affiliations


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. These systems provide a rich test set for the calculation of dynamic electron correlation effects on NMR shielding constants. Basis sets as large as aug-cc-pCV6Z were employed, together with coupled-cluster expansion up to CCSDT, at the CCSD(T)/aug-cc-pCVTZ optimised geometries. The results of this work serve to highlight the application of state-of-the-art theoretical techniques which can be employed to guide and supplement NMR experimentation. Combining chemical shifts (either from experiment or high-level calculations) has also enabled a revised reference 19F NMR shielding constant for gas phase CFCl3 to be determined.

Graphical abstract: NMR shielding constants in group 15 trifluorides

Back to tab navigation

Publication details

The article was received on 26 Jun 2018, accepted on 20 Aug 2018 and first published on 21 Aug 2018

Article type: Paper
DOI: 10.1039/C8CP04056G
Phys. Chem. Chem. Phys., 2018,20, 23025-23033

  •   Request permissions

    NMR shielding constants in group 15 trifluorides

    T. E. Field-Theodore, M. Olejniczak, M. Jaszuński and D. J. D. Wilson, Phys. Chem. Chem. Phys., 2018, 20, 23025
    DOI: 10.1039/C8CP04056G

Search articles by author