The 1 H and 13 C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level

The density functional theory calculation of H and C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton was performed at the PBE0/pcSseg-2//pcseg-2 level. It was found that calculated H and C NMR chemical shifts provided a markedly good correla...

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Bibliographic Details
Published in:Magnetic resonance in chemistry 2020-06, Vol.58 (6), p.532-539
Main Authors: Semenov, Valentin A, Samultsev, Dmitry O, Krivdin, Leonid B
Format: Article
Language:English
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Summary:The density functional theory calculation of H and C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton was performed at the PBE0/pcSseg-2//pcseg-2 level. It was found that calculated H and C NMR chemical shifts provided a markedly good correlation with experiment characterized by a mean absolute error of 0.08 ppm in the range of 7 ppm for protons and 1.67 ppm in the range of 150 ppm for carbons, so that a mean absolute percentage error was as small as ~1% in both cases.
ISSN:0749-1581
1097-458X
DOI:10.1002/mrc.4948