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RESEARCH PRODUCT
Theoretical electronic spectra of 2-aminopurine in vapor and in water
Kaline CoutinhoSylvio CanutoLuis Serrano-andrésAntonio Carlos BorinValdemir Ludwigsubject
Aqueous solutionAbsorption spectroscopyChemistryMonte Carlo methodSolvationAnalytical chemistryCondensed Matter PhysicsTautomerMolecular physicsAtomic and Molecular Physics and OpticsSpectral lineEmission spectrumPhysical and Theoretical ChemistryAbsorption (electromagnetic radiation)description
The accurate quantum chemical CASSCF and CASPT2 methods combined with a Monte Carlo procedure to mimic solvation effects have been used in the calculation of the spectroscopic properties of two tautomers of 2-aminopurine (2AP). Absorption and emission spectra have been simulated both in vacuum and in aqueous environment. State and transition energies and properties have been obtained with high accuracy, leading to the assignment of the most important spectroscopic features. The lowest-lying 1 (,*) ( 1 La) state has been determined as responsible for the first band in the absorption spectrum and also for the strong fluorescence observed for the system in water. The combined approach used in the present work gives quantitatively accurate
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-01-01 | International Journal of Quantum Chemistry |