Solvation of Uracil and Its Derivatives by DMSO: A DFT-Supported 1H NMR and 13C NMR Study
作者： Dominika Kubica , Sergey Molchanov , Adam Gryff-Keller
关键词: Proton NMR 、 Stereochemistry 、 Deuterium NMR 、 Nuclear magnetic resonance spectroscopy of nucleic acids 、 Chemistry 、 Nuclear magnetic resonance spectroscopy 、 Carbon-13 NMR satellite 、 Nuclear magnetic resonance crystallography 、 Carbon-13 NMR 、 Computational chemistry 、 Solvation
摘要: 1H NMR and 13C spectra of uracil, thymine, 5-hydroxymethyluracil, 5,6-dihydrouracil, 5,6-dihydrothymine in DMSO-d6 solutions have been measured. Additionally, molecular structures as well parameters these compounds their various solvates calculated using DFT B3LYP/6-311++G(2d,p) PCM(DMSO) method. The analysis the chemical shift data for has shown that, indeed, DMSO they occur equilibrium mixtures free molecules which solute solvent are joined by NH···O or OH···O hydrogen bonds. populations particular species present estimated. Moreover, it found that exists solution preferentially conformation with methyl group occupying pseudoequatorial position. This finding is based on energy calculations remains full agreement interpretation theoretical parameters.
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