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

Author: Chernyshev K.   Krivdin L.  

Publisher: MAIK Nauka/Interperiodica

ISSN: 1070-4280

Source: Russian Journal of Organic Chemistry, Vol.46, Iss.6, 2010-06, pp. : 785-790

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Abstract

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.

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