The 1H and 13C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level |
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| Authors: | Valentin A Semenov Dmitry O Samultsev Leonid B Krivdin |
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| Institution: | A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russia |
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| Abstract: | The density functional theory calculation of 1H and 13C 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 1H and 13C 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. |
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| Keywords: | 1H and 13C NMR DFT strychnine Strychnos alkaloids |
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