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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.5101
|2 doi
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|a pubmed24n1050.xml
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|a DE-627
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|e rakwb
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|a eng
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|a Navarro-Vázquez, Armando
|e verfasserin
|4 aut
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|a Karplus relationships of the 2 JHNα and 3 JΗΝβ couplings in organic azides
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 19.07.2021
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|a Date Revised 19.07.2021
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2020 John Wiley & Sons, Ltd.
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|a Density functional theory (DFT) and second-order polarization propagator approximation (SOPPA) computations in model organic azides revealed a Karplus-like dependence not only of the vicinal 3 JH-C-Nα-Nβ coupling but also of the geminal 2 JH-C-Nα one, with the H-C-Nα Nβ dihedral angle. Karplus equations were derived from the DFT computations on the isopropylazide model system. In light of these stablished relationships, natural abundance 1 H-15 N couplings obtained for the azide group of the zidovudine antiviral helped to probe its conformation around the C-Nα bond as being of the synclinal type
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a AZT
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|a CCSDT
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|a DFT
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|a Karplus
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|a SOPPA
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|a azides
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|a scalar coupling
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|a zidovudine
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|a Azides
|2 NLM
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|a Pennestri, Matteo
|e verfasserin
|4 aut
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 59(2021), 2 vom: 02. Feb., Seite 187-194
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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|g volume:59
|g year:2021
|g number:2
|g day:02
|g month:02
|g pages:187-194
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|u http://dx.doi.org/10.1002/mrc.5101
|3 Volltext
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|h 187-194
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