Quantum-chemical calculations of NMR chemical shifts of organic molecules: I. Phosphines, phosphine oxides, and phosphine sulfides

The accuracy in the calculation of 31 P NMR chemical shifts in the series of the simplest phosphines, phosphine oxides, and phosphine sulfides was estimated in terms of the Hartree-Fock self-consistent final perturbation theory and density functional theory with different basis sets. The best agreement between the calculated and experimental data was achieved at the DFT/B3LYP/IGLO-III level of theory.