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Issue 35, 2018
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NMR shielding constants in group 15 trifluorides

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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

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Article information

26 Jun 2018
20 Aug 2018
First published
21 Aug 2018

Phys. Chem. Chem. Phys., 2018,20, 23025-23033
Article type

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

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