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Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (33 views)

Santoro F, Barone V, Improta R

Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.

Abstract
A thorough study of the excited-state properties of the stacked dimers and trimers of 9-methyladenine in B-DNA conformation has been performed in aqueous solution by using time-dependent density functional calculations and the solvent polarizable continuum model, and results were compared with experimental results on polyadenine oligomers. The effect of base stacking on the absorption and emission spectra is fully reproduced by our calculations. Although light absorption leads to a state (SB) delocalized over several nucleobases, excited-state geometry optimization indicates that SB subsequently evolves into a state in which the excitation is localized on a single base. Analysis of the excited-state potential energy surfaces shows that SB can easily decay into the lowest energy excited state, S CT, which is a dark excimer produced by intermonomer charge transfer between two stacked bases. The subpicosecond features of the time-resolved experiments are interpreted in terms of ultrafast decay from SB. After localization, two easy, radiationless decay channels are indeed open for SB: (i) ground-state recovery, according to the same mechanisms proposed for isolated adenine and/or (ii) decay to SCT. Our calculations suggest that the slowest part of the excited-state dynamics detected experimentally involves the SCT state. © 2007 by The National Academy of Sciences of the USA.

Affiliations ▼
*** IBB - CNR Affiliation

Istituto Per I Processi Chimico-Fisici, Consiglio Nazionale Delle Ricerche (CNR), Area Della Ricerca del CNR, Via G. Moruzzi 1, I-56124 Pisa, Italy

Dipto. di Chimica and Interuniversitario Nazionale Per la Scienza e la Tecnologia dei Materiali, Università Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy

Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy

Details ▼
Impact factor: 9.809, 5-year impact factor: 10.727

Paper type: Journal Article,

Keywords: Nucleic Acid, Quantum Mechanics, Spectroscopy, Time-Dependent Phenomena, 9 Methyladenine, Oligomer, Nucleotide, Polymer, Water, Absorption Spectroscopy, Article, Density Functional Theory, Dna Conformation, Molecular Dynamics, Priority Journal, Radiation Absorption, Ultraviolet Radiation, Chemical Structure, Chemistry, Dimerization, Mathematics, Solution And Solubility, Models, Molecular Conformation, Time Factors,

Url: Not available.

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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 (33 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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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 11.444 (11.444 excluding Abstracts and Conferences).
Total 5-year impact factor: 11.015 (11.015 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] NUCLEIC AND [btitle, keywords, abstract] ACID AND [btitle, keywords, abstract] QUANTUM AND [btitle, keywords, abstract] MECHANICS AND [btitle, keywords, abstract] SPECTROSCOPY AND [btitle, keywords, abstract] TIME AND [btitle, keywords, abstract] DEPENDENT)) AND NOT [id] = 12542



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