A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile
- Gustavsson, Thomas
- Sarkar, Nilmoni
- Vayá Pérez, Ignacio
- Jiménez Molero, María Consuelo
- Markovitsi, Dimitra
- Improta, Roberto
DOIAbstract
The excited states of deoxyadenosine (dA) and 9-methyladenine (9Me-Ade) were studied in water and acetonitrile by a combination of steady-state and time-resolved spectroscopy and quantum chemical calculations. Femtosecond fluorescence upconversion experiments show that the decays of dA and 9Me-Ade after excitation at 267 nm are very similar, confirming that 9Me-Ade is a valid model for the calculations. The fluorescence decays can be described by an ultrafast component (<100 fs) and a slower one (≈ 300–500 fs); they are slightly slower in acetonitrile than in water. Time-dependent DFT calculations on 9Me-Ade, using PBE0 and M052X functionals and including both bulk and specific solvent effects, provide absorption and emission spectra...
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