Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals

Michal Jaszunski; Pawel Swider; Stephan P. A. Sauer

doi:10.1080/00268976.2018.1563726

Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals

Michal Jaszunski, Pawel Swider, Stephan P. A. Sauer

Department of Chemistry

7 Citations (Scopus)

Abstract

Through-space spin–spin coupling constants (SSCCs) involving fluorine are computed applying Density Functional Theory and compared with experimental data to benchmark the performance of various functionals. In addition to the most often analysed J(FF) constants we consider examples of J(FN), J(FP), J(FC) and J(FSe) constants. Basis sets optimised for the study of SSCCs are applied and thus we find the choice of the functional to be more important than the choice of the basis set. Different performance of DFT functionals is observed for different SSCCs, with the hybrid DFT functionals generally superior for the through-space couplings. When all the SSCCs are considered, PBE0 appears to be the most robust functional.

Original language	English
Journal	Molecular Physics
Volume	117
Issue number	9-12
Pages (from-to)	1469-1480
Number of pages	12
ISSN	0026-8976
DOIs	https://doi.org/10.1080/00268976.2018.1563726
Publication status	Published - 18 Jun 2019

Keywords

Faculty of Science
NMR
spin-spin coupling constants
density functional theory (DFT)
Fluorine

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10.1080/00268976.2018.1563726

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title = "Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals",

abstract = "Through-space spin–spin coupling constants (SSCCs) involving fluorine are computed applying Density Functional Theory and compared with experimental data to benchmark the performance of various functionals. In addition to the most often analysed J(FF) constants we consider examples of J(FN), J(FP), J(FC) and J(FSe) constants. Basis sets optimised for the study of SSCCs are applied and thus we find the choice of the functional to be more important than the choice of the basis set. Different performance of DFT functionals is observed for different SSCCs, with the hybrid DFT functionals generally superior for the through-space couplings. When all the SSCCs are considered, PBE0 appears to be the most robust functional.",

keywords = "Faculty of Science, NMR, spin-spin coupling constants, density functional theory (DFT), Fluorine",

author = "Michal Jaszunski and Pawel Swider and Sauer, {Stephan P. A.}",

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TY - JOUR

T1 - Through-space spin-spin coupling constants involving fluorine

T2 - benchmarking DFT functionals

AU - Jaszunski, Michal

AU - Swider, Pawel

AU - Sauer, Stephan P. A.

PY - 2019/6/18

Y1 - 2019/6/18

N2 - Through-space spin–spin coupling constants (SSCCs) involving fluorine are computed applying Density Functional Theory and compared with experimental data to benchmark the performance of various functionals. In addition to the most often analysed J(FF) constants we consider examples of J(FN), J(FP), J(FC) and J(FSe) constants. Basis sets optimised for the study of SSCCs are applied and thus we find the choice of the functional to be more important than the choice of the basis set. Different performance of DFT functionals is observed for different SSCCs, with the hybrid DFT functionals generally superior for the through-space couplings. When all the SSCCs are considered, PBE0 appears to be the most robust functional.

AB - Through-space spin–spin coupling constants (SSCCs) involving fluorine are computed applying Density Functional Theory and compared with experimental data to benchmark the performance of various functionals. In addition to the most often analysed J(FF) constants we consider examples of J(FN), J(FP), J(FC) and J(FSe) constants. Basis sets optimised for the study of SSCCs are applied and thus we find the choice of the functional to be more important than the choice of the basis set. Different performance of DFT functionals is observed for different SSCCs, with the hybrid DFT functionals generally superior for the through-space couplings. When all the SSCCs are considered, PBE0 appears to be the most robust functional.

KW - Faculty of Science

KW - NMR

KW - spin-spin coupling constants

KW - density functional theory (DFT)

KW - Fluorine

U2 - 10.1080/00268976.2018.1563726

DO - 10.1080/00268976.2018.1563726

M3 - Journal article

SN - 0026-8976

VL - 117

SP - 1469

EP - 1480

JO - Molecular Physics

JF - Molecular Physics

IS - 9-12

ER -

Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals

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