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The 1 H and 13 C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level
Author(s) -
Semenov Valentin A.,
Samultsev Dmitry O.,
Krivdin Leonid B.
Publication year - 2020
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4948
Subject(s) - chemistry , chemical shift , strychnos , strychnine , carbon 13 nmr , proton nmr , density functional theory , computational chemistry , stereochemistry , alkaloid , biochemistry
The density functional theory calculation of 1 H and 13 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 1 H and 13 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.