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

Rzepiela, Kacper; Buczek, Aneta; Kupka, Teobald; Broda, Malgorzata A

Rzepiela, Kacper; Buczek, Aneta; Kupka, Teobald; Broda, Malgorzata A.

Afiliação

Rzepiela K; Department of Physical Chemistry and Molecular Modeling, Faculty of Chemistry, University of Opole, 48 Oleska Street, 45-052 Opole, Poland.
Buczek A; Department of Physical Chemistry and Molecular Modeling, Faculty of Chemistry, University of Opole, 48 Oleska Street, 45-052 Opole, Poland.
Kupka T; Department of Physical Chemistry and Molecular Modeling, Faculty of Chemistry, University of Opole, 48 Oleska Street, 45-052 Opole, Poland.
Broda MA; Department of Physical Chemistry and Molecular Modeling, Faculty of Chemistry, University of Opole, 48 Oleska Street, 45-052 Opole, Poland.

Molecules ; 25(17)2020 Aug 28.

Article em En | MEDLINE | ID: mdl-32872098

Assuntos

Halogênios/química; Espectroscopia de Ressonância Magnética; Uracila/química; Teoria da Densidade Funcional; Espectroscopia de Ressonância Magnética/métodos; Modelos Moleculares; Conformação Molecular; Estrutura Molecular; Solventes/química

Palavras-chave

5-halogenouracil (5XU); DFT; HOMA; NICS; aromaticity; solvent stabilization; tautomers

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Uracila / Espectroscopia de Ressonância Magnética / Halogênios Idioma: En Ano de publicação: 2020 Tipo de documento: Article

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