Abstract

The intramolecular proton transfer (PT) involving amino-imino and ketoenol tautomerism in DNA basis was studied through different structural, global, and local properties. The PT in adenine and cytosine was assisted by some degree of delocalization on the ring. The reaction force profiles were used that gives insights about the reaction mechanisms. Electron population analysis along the reaction coordinate indicated that the more noticeable changes on local bond populations occurs nearby the critical points of the force profile.