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Excited States behavior of nucleobases in solution: insights from computational studies (48 views)

Improta R, Barone V

Topics In Current Chemistry (ISSN: 0340-1022), 2015; 355: 329-357.

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.

Affiliations ▼
*** IBB - CNR Affiliation

Istituto Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, 80134, Naples, Italy, robimp@unina.it.

Details ▼
Impact factor: 4.014, 5-year impact factor: 4.777

Paper type: Journal Article,

Keywords: Not available.

Url: Not available.

References ▼
Not available.

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* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (49 views)
Santoro F, Barone V, Lami A, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.

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* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (38 views)
Santoro F, Barone V, Gustavsson T, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.

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2 Records (2 excluding Abstracts and Conferences).
Total impact factor: 11.15 (11.15 excluding Abstracts and Conferences).
Total 5-year impact factor: 14.874 (14.874 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] EXCITED AND [btitle, keywords, abstract] STATES AND [btitle, keywords, abstract] BEHAVIOR AND [btitle, keywords, abstract] NUCLEOBASES AND [btitle, keywords, abstract] SOLUTION)) AND NOT [id] = 11568



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