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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.4922
|2 doi
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|a pubmed24n0996.xml
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|a eng
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|a Semenov, Valentin A
|e verfasserin
|4 aut
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|a DFT computational schemes for 1 H and 13 C NMR chemical shifts of natural products, exemplified by strychnine
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 27.01.2020
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|a Date Revised 27.01.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 John Wiley & Sons, Ltd.
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|a A number of computational schemes based on different Density Functional Theory (DFT) functionals in combination with a number of basis sets were tested in the calculation of 1 H and 13 C NMR chemical shifts of strychnine, as a typical representative of the vitally important natural products, and used as a challenging benchmark and a rigorous test for such calculations. It was found that the most accurate computational scheme, as compared with experiment, was PBE0/pcSseg-4//pcseg-3 characterized by a mean absolute error of 0.07 ppm for the range of about 7 ppm for 1 H NMR chemical shifts and that of only 1.13 ppm for 13 C NMR chemical shifts spread over the range of about 150 ppm. For more practical purposes, including investigation of larger molecules from this series, a much more economical computational scheme, PBE0/pcSseg-2//pcseg-2, characterized by almost the same accuracy and much less computational demand, was recommended
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|a Journal Article
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|a 1H and 13C NMR
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|a DFT functionals
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|a LDBS scheme
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|a basis sets
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|a strychnine
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|a Krivdin, Leonid B
|e verfasserin
|4 aut
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 58(2020), 1 vom: 01. Jan., Seite 56-64
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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1 |
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|g volume:58
|g year:2020
|g number:1
|g day:01
|g month:01
|g pages:56-64
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|u http://dx.doi.org/10.1002/mrc.4922
|3 Volltext
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