Abstract
Radiationless decay of the two most stable methylated guanine tautomers after photoexcitation to the first excited singlet electronic state has been investigated using an “on the fly” nonadiabatic surface hopping approach based on density functional theory. The biologically relevant 9Me-keto guanine exhibits large changes in geometric and electronic structure in the S1 state giving rise to an increased nonadiabatic transition probability and thus a shorter lifetime compared to the 7Me-keto tautomer. A detailed analysis in terms of the excited state topology and individual vibrational modes is presented.
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