6533b7d7fe1ef96bd1268d48
RESEARCH PRODUCT
2-Aminopurine non-radiative decay and emission in aqueous solution: A theoretical study
Sylvio CanutoLuis Serrano-andrésAntonio Carlos BorinZélia Maria Da CostaValdemir LudwigMarcos Serrou Do Amaralsubject
business.product_categoryAqueous solutionChemistryGeneral Physics and AstronomyFunction (mathematics)Conical intersectionExcited stateYield (chemistry)Potential energy surfaceFunnelPhysical and Theoretical ChemistryAtomic physicsbusinessParticle filterdescription
Abstract The minimum energy path along the lowest-lying ππ ∗ excited state of 2-aminopurine was calculated to elucidate the mechanisms of radiationless decay and emission in water. The sequential Monte Carlo quantum mechanics approach with a multiconfigurational and perturbative description of the wave function was employed to compute the minimum, transition state, and conical intersection. It was found that the barrier in the potential energy surface to access the conical intersection funnel increases in aqueous environment, making the system prone to enlarge the emission yield. These results rationalize the observed enhancement of emission in 2-aminopurine upon increasing of the solvent polarity.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-09-01 | Chemical Physics Letters |