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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.4948
|2 doi
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|a eng
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|a Semenov, Valentin A
|e verfasserin
|4 aut
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|a The 1 H and 13 C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level
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|c 2020
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 04.08.2021
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|a Date Revised 04.08.2021
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2019 John Wiley & Sons, Ltd.
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|a 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
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|a Journal Article
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|a 1H and 13C NMR
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|a DFT
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|a Strychnos alkaloids
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|a strychnine
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|a Alkaloids
|2 NLM
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|a Carbon Isotopes
|2 NLM
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|a Protons
|2 NLM
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|a Carbon-13
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|a FDJ0A8596D
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|a Samultsev, Dmitry O
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|a Krivdin, Leonid B
|e verfasserin
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 58(2020), 6 vom: 03. Juni, Seite 532-539
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|x 1097-458X
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|g volume:58
|g year:2020
|g number:6
|g day:03
|g month:06
|g pages:532-539
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|u http://dx.doi.org/10.1002/mrc.4948
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