Abstract
The quantum chemical computational method and Born-Oppenheimer (BO) dynamics simulation were employed to investigate the non-radiative relaxation mechanism of protonated 9H- and 7H-adenine (AH+). We located three conical intersections (CIs) between the first 1ππ* excite state and the S0 ground state potential energy surfaces for the two most stable protonated isomers of adenine. It was predicted that the barrier-free potential energy profile along the out-of-plane deformation coordinates of the six-member ring plays the most prominent role in the deactivation of the excited AH+ from 1ππ* to the ground state via ultrafast internal conversions. This ring deformation was predicted to provide a common deactivation pathway in protonated DNA/RNA bases, describing their high level of photostability, and corresponding neutral homologues.
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