The Importance of Solvent Effects in Calculations of NMR Coupling Constants at the Doubles Corrected Higher Random-Phase Approximation

Louise Møller Jessen, Peter Reinholdt*, Jacob Kongsted, Stephan P.A. Sauer*

*Kontaktforfatter

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

31 Downloads (Pure)

Abstract

In this work, 242 NMR spin–spin coupling constants (SSCC) in 20 molecules are calculated, either with correlated wave function methods, SOPPA and HRPA(D), or with density functional theory based on the B3LYP, BHandH, or PBE0 functionals. The calculations were carried out with and without treatment of solvation via a polarizable continuum model in both the geometry optimization step and/or the SSCC calculation, and thereby, four series of calculations were considered (the full-vacuum calculation, the full-solvent calculation, and the two cross combinations). The results were compared with experimental results measured in a solvent. With the goal of reproducing experimental values, we find that the performance of the PBE0 and BHandH SSCCs improves upon including solvation effects. On the other hand, the quality of the B3LYP SSCCs worsens with the inclusion of solvation. Solvation had almost no effect on the performance of the SOPPA and HRPA(D) calculations. We find that the PBE0-based calculations of the spin–spin coupling constants have the best agreement with the experimental data.

OriginalsprogEngelsk
Artikelnummer102
TidsskriftMagnetochemistry
Vol/bind9
Udgave nummer4
Antal sider14
ISSN2312-7481
DOI
StatusUdgivet - apr. 2023

Bibliografisk note

Funding Information:
This research was funded by Novo Nordisk Foundation grant number NNF19OC0058144 to JK.

Funding Information:
JK acknowledges the Novo Nordisk Foundation for financial support.

Publisher Copyright:
© 2023 by the authors.

Fingeraftryk

Dyk ned i forskningsemnerne om 'The Importance of Solvent Effects in Calculations of NMR Coupling Constants at the Doubles Corrected Higher Random-Phase Approximation'. Sammen danner de et unikt fingeraftryk.

Citationsformater