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

The accuracy in the calculation of 31P 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.