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

Research output: Contribution to journalJournal articleResearchpeer-review

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 languageEnglish
JournalMolecular Physics
Issue number9-12
Pages (from-to)1469-1480
Number of pages12
Publication statusPublished - 2019

    Research areas

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

ID: 209607918