The mechanism of double proton transfer in dimers of uracil and 2-thiouracil - The reaction force perspective

A. L.Mokhtar Lamsabhi, Otilia Mó, Soledad Gutiérrez-Oliva, Patricia Pérez, Alejandro Toro-LABBÉ, Manuel Yáñez

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

24 Citas (Scopus)

Resumen

The intermolecular double proton transfer in dimers of uracil and 2-thiouracil is studied through density functional theory calculations. The reaction force framework provides the basis for characterizing the mechanism that in all cases has been associated to a dynamic balance between polarization and charge transfer effects. It has been found that the barriers for proton transfer depend upon the nature of the acceptor atoms and its position within the seminal monomer. Actually, the change in the nature of the hydrogen bonds connecting the two monomers along the reaction coordinate may favor or disfavor the double-proton transfer.

Idioma originalInglés
Páginas (desde-hasta)389-398
Número de páginas10
PublicaciónJournal of Computational Chemistry
Volumen30
N.º3
DOI
EstadoPublicada - 1 feb 2009

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Matemática computacional

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