The mechanism of double proton transfer in dimers of uracil and 2-thiouracil--the reaction force perspective.
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.
Lamsabhi
Al Mokhtar
AM
Departamento de Química C-9, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain. mokhtar.lamsabhi@uam.es
Mó
Otilia
O
Gutiérrez-Oliva
Soledad
S
Pérez
Patricia
P
Toro-Labbé
Alejandro
A
Yáñez
Manuel
M
D003198:Computer Simulation; D019281:Dimerization; D006860:Hydrogen Bonding; D008956:Models, Chemical; D011522:Protons; D011789:Quantum Theory; D013889:Thiouracil / Q000737:chemistry*; D014498:Uracil / Q000031:analogs & derivatives / Q000737:chemistry*; D014732:Vibration
D011522:Protons; D014498:Uracil; D013889:Thiouracil