The 1H and 13C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level
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 c...
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| Published in: | Magnetic resonance in chemistry Vol. 58; no. 6; pp. 532 - 539 |
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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.
The DFT calculation of 1H and 13C NMR chemical shifts in a series of 10 classically known Strychnos alkaloids with a strychnine carbon 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. |
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| AbstractList | 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. 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. The DFT calculation of 1H and 13C NMR chemical shifts in a series of 10 classically known Strychnos alkaloids with a strychnine carbon 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. |
| Author | Semenov, Valentin A. Samultsev, Dmitry O. Krivdin, Leonid B. |
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| SubjectTerms | 1H and 13C NMR Alkaloids Density functional theory DFT Mathematical analysis NMR Nuclear magnetic resonance Strychnine Strychnos alkaloids |
| Title | The 1H and 13C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level |
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