6533b85efe1ef96bd12c0583

RESEARCH PRODUCT

Photophysics and photostability of adenine in aqueous solution: A theoretical study

Zélia Maria Da CostaAntonio Carlos BorinLuis Serrano-andrésValdemir LudwigSylvio CanutoMarcos Serrou Do Amaral

subject

Aqueous solutionChemical physicsChemistryExcited stateGeneral Physics and AstronomyMoleculePhysical and Theoretical ChemistryPhotochemistryGround stateGas phase

description

Abstract The sequential Monte Carlo/CASPT2 approach was employed to investigate deactivation and emission processes from the lowest-lying ππ∗ and n π∗ excited states of 9H-adenine in aqueous solution. It is found that conical intersections connecting the ππ∗ and n π∗ states with the ground state are also present in solution, whereas the barriers for the deactivation paths are significantly smaller on solvated conditions. The large destabilization of the n π∗ state found in solution possibly prevents its involvement in the deactivation photophysics and explains the change from a bi- to a mono-exponential decay for the molecule in the gas phase and solution, respectively.

yearjournalcountryeditionlanguage
2010-05-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2010.04.048