Journal
JOURNAL OF FLUORINE CHEMISTRY
Volume 238, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jfluchem.2020.109625
Keywords
F-19 NMR; DFT functional; Basis set; Perfluoroquinoline; Perfluoroisoquinoline; Fluorinated 1H-benzo[d]imidazole; 1,3-dihydro-2H-benzo[d]imidazol-2-one; 1 H-indazole
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The DFT calculation of F-19 NMR chemical shifts was performed for two benchmark compounds, perfluoroquinoline and perfluoroisoquinoline, each involving seven non-equivalent fluorine atoms, with using a variety of functionals and basis sets. Performed calculations provided a markedly good correlation of calculated fluorine chemical shifts with experiment. Best result was achieved for the BHandHLYP functional in combination with the quadruple zeta Jensen's segmented basis set pcSseg-3 characterized by a mean absolute error of 2.5 ppm in the range of about 120 ppm, corresponding to a 2% error in the percentage terms. Proposed computational protocol BHandHLYP/pcSseg-3 showed a remarkably good performance on a benchmark series of eight fluorinated condensed heteroaromatic compounds.
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