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

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

Through-space spin-spin coupling constants involving fluorine : benchmarking DFT functionals. / Jaszunski, Michal; Swider, Pawel; Sauer, Stephan P. A.

In: Molecular Physics, Vol. 117, No. 9-12, 2019, p. 1469-1480.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Jaszunski, M, Swider, P & Sauer, SPA 2019, 'Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals', Molecular Physics, vol. 117, no. 9-12, pp. 1469-1480. https://doi.org/10.1080/00268976.2018.1563726

APA

Jaszunski, M., Swider, P., & Sauer, S. P. A. (2019). Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals. Molecular Physics, 117(9-12), 1469-1480. https://doi.org/10.1080/00268976.2018.1563726

Vancouver

Jaszunski M, Swider P, Sauer SPA. Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals. Molecular Physics. 2019;117(9-12):1469-1480. https://doi.org/10.1080/00268976.2018.1563726

Author

Jaszunski, Michal ; Swider, Pawel ; Sauer, Stephan P. A. / Through-space spin-spin coupling constants involving fluorine : benchmarking DFT functionals. In: Molecular Physics. 2019 ; Vol. 117, No. 9-12. pp. 1469-1480.

Bibtex

@article{bf5cdab4d8ea4f99a9f1434b566d343e,
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.}",
year = "2019",
doi = "10.1080/00268976.2018.1563726",
language = "English",
volume = "117",
pages = "1469--1480",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",
number = "9-12",

}

RIS

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

Y1 - 2019

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

VL - 117

SP - 1469

EP - 1480

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 9-12

ER -

ID: 209607918