The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis.
MP2/6-311G** and B3LYP/6-311G** studies of the intramolecular proton transfer in adenine, cytosine, guanine, and thymine has been performed, with the aim of evaluating the role of the reaction force as a global descriptor of the process. It turns out that the reaction force profile is quite an interesting tool to characterize reaction mechanisms. Indeed, in adenine and cytosine the proton transfer is assisted by an increasing electronic delocalization in the adjacent ring, whereas in guanine and thymine the attractive electrostatic interaction with the acceptor oxygen atom is strong enough to promote the transfer.
QTC, Departamento de Química Física, Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Correo 22, Santiago, Chile.
Bárbara
B
Herrera
Alejandro
A
Toro-Labbe
D000225:Adenine / Q000737:chemistry*; D003596:Cytosine / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry*; D017136:Ion Transport; D007536:Isomerism; D010100:Oxygen / Q000737:chemistry; D011522:Protons; D055672:Static Electricity; D013941:Thymine / Q000737:chemistry*
D011522:Protons; D006147:Guanine; D003596:Cytosine; D000225:Adenine; D013941:Thymine; D010100:Oxygen