Within the density functional theory using several functionals and atomic basis sets, the calculations of 13С and 1H chemical shifts in ibuprofen have been performed. Obtained results are compared with available experimental NMR data.
методы функционала плотности, ибупрофен, 13С и 1H химические сдвиги, density functional methods, ibuprofen, 13С and 1H chemical shifts
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