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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