title: Excited states behavior of nucleobases in solution: insights from computational studies.
abstract: We review the most significant results obtained in the study of isolated nucleobases in solution by quantum mechanical methods, trying to highlight also the most relevant open issues. We concisely discuss some methodological issues relevant to the study of molecular electronic excited molecular states in condensed phases, focussing on the methods most commonly applied to the study of nucleobases, i.e. continuum models as the Polarizable Continuum Model and explicit solvation models. We analyse how the solvent changes the relative energy of the lowest energy excited states in the Franck-Condon region, their minima and the Conical Intersections among the different states, interpreting the experimental optical spectra, both steady state and time-resolved. Several methods are available for accurately including solvent effects in the Franck-Condon region, and for most of the nucleobases the solvent shift on the different excited states can be considered assessed. The study of the excited state decay, both radiative and non-radiative, in solution still poses instead significant theoretical challenges.
authors.affiliation: Istituto Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, 80134, Naples, Italy, robimp@unina.it.
authors.forename: Roberto
authors.initials: R
authors.lastname: Improta
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
mesh_terms: D000225:Adenine / Q000737:chemistry* / Q000528:radiation effects; D003596:Cytosine / Q000737:chemistry* / Q000528:radiation effects; D004583:Electrons; D004735:Energy Transfer; D006147:Guanine / Q000737:chemistry* / Q000528:radiation effects; D008956:Models, Chemical; D008958:Models, Molecular; D055668:Photochemical Processes; D011789:Quantum Theory; D012996:Solutions; D012997:Solvents; D013941:Thymine / Q000737:chemistry* / Q000528:radiation effects; D014498:Uracil / Q000737:chemistry* / Q000528:radiation effects
chemical_list: D012996:Solutions; D012997:Solvents; D014498:Uracil; D006147:Guanine; D003596:Cytosine; D000225:Adenine; D013941:Thymine