Abstract
Chemical shifts in 19F and 13C NMR spectra of substituted pentafluorobenzenes are calculated by Hartree-Fock and density functional theory methods. The calculated values are compared with the experimental data known from the literature. It is shown that chemical shifts in non-polar solvents can be predicted sufficiently accurately by the GIAO-DFT(PBE/L22) method. This method is used to predict the 19F and 13C chemical shifts of a heptafluorobenzyl cation in the SbF5 medium. The best agreement between the calculated and experimental values is achieved when the counterion effect is taken into account.
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Original Russian Text Copyright © 2013 by D. S. Fadeev, I. P. Chuikov, V. I. Mamatyuk
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Translated from Zhurnal Strukturnoi Khimii, Vol. 54, Supplement 1, pp. S178–S183, 2013.
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Fadeev, D.S., Chuikov, I.P. & Mamatyuk, V.I. Non-empirical and DFT calculations of 19F and 13C chemical shifts in the NMR spectra of substituted pentafluorobenzenes. J Struct Chem 54 (Suppl 1), 180–185 (2013). https://doi.org/10.1134/S0022476613070196
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DOI: https://doi.org/10.1134/S0022476613070196