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Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (48 views)

Santoro F, Gustavsson T, Lami S, Barone V, Improta R

Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.

This contribution describes the results of some recent studies concerning the excited state behavior of nucleic acid bases, where solvent and stacking effect are included. Our computational approach is based on PBE0 and TD-PBE0 geometry optimizations, while bulk solvent effects are taken into account by the Polarizable Continuum Model, with the possible inclusion of the solvent molecules of the first solvation shell. This approach provides accurate absorption and emission spectra both for pyrimidine and purine bases and is able to explain solvent effect on the excited state lifetimes of uracil-like molecules. Solvent indeed modulates the accessibility of an extra decay channel for the bright excited state, involving an underlying dark state. The effect of base stacking, investigated on 9-methyl-adenine stacked dimers and trimers, on the absorption and emission spectra is also fully reproduced by our calculations. Although light absorption leads to a state (SB) delocalized over different adenine molecules, excited state geometry optimization indicates that afterward it evolves into a state where 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 (SCT). SCT is a dark excimer produced by inter-monomer charge transfer between two stacked bases. © 2007 American Institute of Physics.

Affiliations ▼
*** IBB - CNR Affiliation

Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR Via Moruzzi, 1 I-56124 Pisa, Italy

Laboratoire Francis Perrin, CNRS URA 2453, CEA Saclay, F-91191 Gif-sur, Yvette, France

Dipartimento di Chimica, INSTM, Universita 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: 0, 5-year impact factor: 0

Paper type: Journal Article,

Keywords: Excited State, Nucleic Acids, Solvation, Spectroscopy, Time-Dependent Density Functional Theory,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-71449125084&partnerID=40&md5=47b843602cb7e97312a0b8b39ea8d2ba

References ▼
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev, 104, pp. 1977-201

Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, pp. 12843-12847

Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, pp. E7

Kwok, W.-M., Ma, C., Phillips, D.L., (2006) J. Am. Chem. Soc, 128, pp. 11894-11905

Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc, 128, pp. 16312-16322

Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc, 128, pp. 607-619

Improta, R., Barone, V., (2004) J. Am. Chem. Soc, 126, pp. 14320-14321

Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc. Nat. Acad. Sci, 104, p. 435

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* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (74 views)
Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
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* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (43 views)
Improta R, Barone V
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
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* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (45 views)
Improta R, Santoro F, Barone V, Lami A
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
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* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (48 views)
Santoro F, Barone V, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
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* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (61 views)
Santoro F, Barone V, Improta R
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
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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 (47 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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7 Records (7 excluding Abstracts and Conferences).
Total impact factor: 48.064 (48.064 excluding Abstracts and Conferences).
Total 5-year impact factor: 54.268 (54.268 excluding Abstracts and Conferences).

Your bibliography query: (([btitle, keywords, abstract] EXCITED AND [btitle, keywords, abstract] STATE AND [btitle, keywords, abstract] NUCLEIC AND [btitle, keywords, abstract] ACIDS)) AND NOT [id] = 52348

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