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    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. © 2020 John Wiley & Sons, Ltd.

    Citation

    Armando Navarro-Vázquez, Matteo Pennestri. Karplus relationships of the 2 JHNα and 3 JΗΝβ couplings in organic azides. Magnetic resonance in chemistry : MRC. 2021 Feb;59(2):187-194


    PMID: 32929782

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