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

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...

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Bibliographic Details
Main Authors: Kacper Rzepiela, Aneta Buczek, Teobald Kupka, Małgorzata A. Broda
Format: Article
Language:English
Published: MDPI AG 2020-08-01
Series:Molecules
Subjects:
5-halogenouracil (5XU)
tautomers
DFT
aromaticity
NICS
HOMA
Online Access:https://www.mdpi.com/1420-3049/25/17/3931

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