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The mechanism of double proton transfer in dimers of uracil and 2‐thiouracil—The reaction force perspective
Author(s) -
Lamsabhi Al Mokhtar,
Mó Otilia,
GutiérrezOliva Soledad,
Pérez Patricia,
ToroLabbé Alejandro,
Yáñez Manuel
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21064
Subject(s) - chemistry , proton , intermolecular force , monomer , uracil , density functional theory , computational chemistry , hydrogen bond , tautomer , polarization (electrochemistry) , basis set , reaction mechanism , photochemistry , chemical physics , molecule , stereochemistry , organic chemistry , physics , quantum mechanics , catalysis , dna , biochemistry , polymer
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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009