Ab initio determination of the electron affinities of DNA and RNA nucleobases.
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.
Roca-Sanjuán
Daniel
D
Instituto de Ciencia Molecular, Universitat de Valencia, Apartado 22085, ES-46071 Valencia, Spain.
Merchán
Manuela
M
Serrano-Andrés
Luis
L
Rubio
Mercedes
M
D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D004583:Electrons; D008956:Models, Chemical; D009690:Nucleic Acid Conformation; D011789:Quantum Theory; D012313:RNA / Q000737:chemistry*
D012313:RNA; D004247:DNA