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Photoinduced Phenomena in Nucleic Acids I pp 329–357Cite as

Excited States Behavior of Nucleobases in Solution: Insights from Computational Studies

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Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 355))

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.

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Acknowledgments

RI acknowledges the financial support of MIUR (FIRB Futuro in Ricerca RBFR08DUX6-003 and PRIN 2010-2011 2010ERFKXL)

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Authors and Affiliations

  1. Istituto Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, 80134, Naples, Italy

    Roberto Improta

  2. Scuola Normale Superiore, piazza dei Cavalieri 7, 50126, Pisa, Italy

    Vincenzo Barone

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  1. Roberto Improta
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Correspondence to Roberto Improta .

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Editors and Affiliations

  1. Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany

    Mario Barbatti

  2. Institute of Chemistry, University of São Paulo, São Paulo, Brazil

    Antonio Carlos Borin

  3. Department of Physics and Astronomy, The University of Georgia, Athens, Georgia, USA

    Susanne Ullrich

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Improta, R., Barone, V. (2014). Excited States Behavior of Nucleobases in Solution: Insights from Computational Studies. In: Barbatti, M., Borin, A., Ullrich, S. (eds) Photoinduced Phenomena in Nucleic Acids I. Topics in Current Chemistry, vol 355. Springer, Cham. https://doi.org/10.1007/128_2013_524

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