Ab initio determination of the ionization potentials of DNA and RNA nucleobases.
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.
Roca-Sanjuán
Daniel
D
Instituto de Ciencia Molecular, Universitat de València, Apartado 22085, ES-46071 Valencia, Spain.
Rubio
Mercedes
M
Merchán
Manuela
M
Serrano-Andrés
Luis
L
D000225:Adenine / Q000737:chemistry; D001482:Base Composition; D001703:Biophysics / Q000379:methods*; D002138:Calibration; D002627:Chemistry, Physical / Q000379:methods; D003596:Cytosine / Q000737:chemistry; D004247:DNA / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry; D007477:Ions; D010777:Photochemistry / Q000379:methods; D011789:Quantum Theory; D012313:RNA / Q000737:chemistry*; D012984:Software; D013941:Thymine / Q000737:chemistry; D014498:Uracil / Q000737:chemistry
D007477:Ions; D014498:Uracil; D006147:Guanine; D012313:RNA; D003596:Cytosine; D004247:DNA; D000225:Adenine; D013941:Thymine