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• W1933736811 endingPage "492" @default.
• W1933736811 startingPage "485" @default.
• W1933736811 abstract "The main factors affecting the accuracy and computational cost of the Second-order Möller-Plesset perturbation theory (MP2) calculation of (77) Se NMR chemical shifts (methods and basis sets, relativistic corrections, and solvent effects) are addressed with a special emphasis on relativistic effects. For the latter, paramagnetic contribution (390-466 ppm) dominates over diamagnetic term (192-198 ppm) resulting in a total shielding relativistic correction of about 230-260 ppm (some 15% of the total values of selenium absolute shielding constants). Diamagnetic term is practically constant, while paramagnetic contribution spans over 70-80 ppm. In the (77) Se NMR chemical shifts scale, relativistic corrections are about 20-30 ppm (some 5% of the total values of selenium chemical shifts). Solvent effects evaluated within the polarizable continuum solvation model are of the same order of magnitude as relativistic corrections (about 5%). For the practical calculations of (77) Se NMR chemical shifts of the medium-sized organoselenium compounds, the most efficient computational protocols employing relativistic Dyall's basis sets and taking into account relativistic and solvent corrections are suggested. The best result is characterized by a mean absolute error of 17 ppm for the span of (77) Se NMR chemical shifts reaching 2500 ppm resulting in a mean absolute percentage error of 0.7%." @default.
• W1933736811 created "2016-06-24" @default.
• W1933736811 creator A5025164783 @default.
• W1933736811 creator A5028166072 @default.
• W1933736811 creator A5040048580 @default.
• W1933736811 date "2015-05-21" @default.
• W1933736811 modified "2023-09-24" @default.
• W1933736811 title "MP2 calculation of⁷⁷Se NMR chemical shifts taking into account relativistic corrections" @default.
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