6533b7d8fe1ef96bd126a2b0

RESEARCH PRODUCT

Ab initio determination of the ionization potentials of DNA and RNA nucleobases

Luis Serrano-andrésManuela MerchánMercedes RubioDaniel Roca-sanjuán

subject

DNA ; Macromolecules ; Ionisation potential ; Photoelectron spectra ; Molecular biophysics ; Ab initio calculations ; Coupled cluster calculations ; Perturbation theoryGuanineGuaninePhotochemistryAb initioBiophysicsGeneral Physics and AstronomyIonisation potentialPerturbation theoryNucleobasechemistry.chemical_compoundCytosinePhotoelectron spectraCoupled cluster calculationsAb initio quantum chemistry methodsComputational chemistryIonizationPhysics::Atomic and Molecular ClustersPhysical and Theoretical ChemistryUracil:FÍSICA::Química física [UNESCO]IonsPhysics::Biological PhysicsQuantitative Biology::BiomoleculesBase CompositionChemistry PhysicalAdenineUracilDNAMolecular biophysicsQuantitative Biology::GenomicsThymineUNESCO::FÍSICA::Química físicachemistryMacromoleculesCalibrationQuantum TheoryRNAAb initio calculationsCytosineSoftwareThymine

description

Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron spectra. Daniel.Roca@uv.es Mercedes.Rubio@uv.es Manuela.Merchan@uv.es Luis.Serrano@uv.es

yearjournalcountryeditionlanguage
2006-01-01
10.1063/1.2336217http://hdl.handle.net/10550/2383