6533b871fe1ef96bd12d0f5c
RESEARCH PRODUCT
Ab initio determination of the electron affinities of DNA and RNA nucleobases
Manuela MerchánMercedes RubioDaniel Roca-sanjuánLuis Serrano-andréssubject
GuanineAb initioGeneral Physics and AstronomyElectronsAb initio calculations ; Coupled cluster calculations ; DNA ; Electron affinity ; Macromolecules ; Molecular biophysics ; Perturbation theoryPerturbation theoryNucleobasechemistry.chemical_compoundCoupled cluster calculationsComputational chemistryAb initio quantum chemistry methodsComputer SimulationPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]Physics::Biological PhysicsQuantitative Biology::BiomoleculesChemistryUracilDNAMolecular biophysicsQuantitative Biology::GenomicsUNESCO::FÍSICA::Química físicaThymineElectron affinityModels ChemicalMacromoleculesNucleic Acid ConformationQuantum TheoryRNAAb initio calculationsCytosineDNAdescription
High-level quantum-chemical ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute the vertical and adiabatic electron affinities of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. The present results aim for the accurate determination of the intrinsic electron acceptor properties of the isolated nucleic acid bases as described by their electron affinities, establishing an overall set of theoretical reference values at a level not reported before and helping to rule out less reliable theoretical and experimental data and to calibrate theoretical strategies. Daniel.Roca@uv.es Manuela.Merchan@uv.es Luis.Serrano@uv.es Mercedes.Rubio@uv.es
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-12-03 | The Journal of Chemical Physics |