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