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• W4319263589 startingPage "306" @default.
• W4319263589 abstract "Abstract The 19 F NMR chemical shifts of 13 trifluoromethyl derivatives of alkenes, pyrimidines, and indenes were calculated at the DFT level using the BhandHLYP, BHandH, PBE, PBE0, O3LYP, B3LYP, KT2, and KT3 functionals in combination with the pcS‐2 basis set. Best result was documented for the BHandHLYP functional: The mean absolute error (MAE) of 0.66 ppm for the scaled values was achieved for the range of about 20 ppm. Solvent, vibrational, and relativistic corrections were found to be rather small, especially when taken in combination, generally demonstrating a slight decrease in the difference between calculated and experimental fluorine chemical shifts. As a measure of the practical importance of these compounds, one should recall that the growing number of life science products that contain trifluoromethyl groups provides a continuing driving force for the development of an effective methodology that enables both regio‐ and stereoselective introduction of trifluoromethyl groups into both aliphatic and aromatic systems." @default.
• W4319263589 created "2023-02-06" @default.
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• W4319263589 date "2023-02-11" @default.
• W4319263589 modified "2023-10-02" @default.
• W4319263589 title "Computational ¹⁹F NMR of trifluoromethyl derivatives of alkenes, pyrimidines, and indenes" @default.
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• W4319263589 doi "https://doi.org/10.1002/mrc.5335" @default.
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