Factors Governing the Chemical Stability and NMR Parameters of Uracil Tautomers and Its 5-Halogen Derivatives

We report on the density functional theory (DFT) modelling of structural, energetic and NMR parameters of uracil and its derivatives (5-halogenouracil (5XU), X = F, Cl, Br and I) in vacuum and in water using the polarizable continuum model (PCM) and the solvent model density (SMD) approach. On the b...

Descripción completa

Detalles Bibliográficos
Autores principales: Rzepiela, Kacper, Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7504704/
https://www.ncbi.nlm.nih.gov/pubmed/32872098
http://dx.doi.org/10.3390/molecules25173931

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7504704/
https://www.ncbi.nlm.nih.gov/pubmed/32872098
http://dx.doi.org/10.3390/molecules25173931

Ejemplares similares