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Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (58 views)

Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D

J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.

Abstract
The study addresses interconnected issues related to two major types of cycloadditions between adjacent thymines in DNA leading to cyclobutane dimers (T<>Ts) and (6-4) adducts. Experimental results are obtained for the single strand (dT)20 by steady-state and time-resolved optical spectroscopy, as well as by HPLC coupled to mass spectrometry. Calculations are carried out for the dinucleoside monophosphate in water using the TD-M052X method and including the polarizable continuum model; the reliability of TD-M052X is checked against CASPT2 calculations regarding the behavior of two stacked thymines in the gas phase. It is shown that irradiation at the main absorption band leads to cyclobutane dimers (T<>Ts) and (6-4) adducts via different electronic excited states. T<>Ts are formed via 1ππ* excitons; [2 + 2] dimerization proceeds along a barrierless path, in line with the constant quantum yield (0.05) with the irradiation wavelength, the contribution of the 3ππ* state to this reaction being less than 10%. The formation of oxetane, the reaction intermediate leading to (6-4) adducts, occurs via charge transfer excited states involving two stacked thymines, whose fingerprint is detected in the fluorescence spectra; it involves an energy barrier explaining the important decrease in the quantum yield of (6-4) adducts with the irradiation wavelength. © 2012 American Chemical Society.

Affiliations ▼
*** IBB - CNR Affiliation

CNRS, IRAMIS, URA 2453, 91191 Gif-sur-Yvette, France

CEA, INAC, Laboratoire Lésions des Acides Nucléiques, 17 Rue des Martyrs, F-38054 Grenoble Cedex 9, France

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

Laboratoire de Chimie Physique, CNRS UMR 8000, Université Paris-Sud, F-91405 Orsay, France

Details ▼
Impact factor: 10.677, 5-year impact factor: 10.237

Paper type: Journal Article,

Keywords: Charge-Transfer Excited State, Cycloadditions, Cyclobutanes, Dimer Formation, Electronic Excited State, Fluorescence Spectra, Gasphase, In-Line, Irradiation Wavelength, Monophosphates, Oxetanes, Polarizable Continuum Model, Theoretical Study, Time-Resolved Optical Spectroscopy, Uv Absorption, Charge Transfer, Continuum Mechanics, Dimerization, Mass Spectrometry, Plasma Theory, Quantum Yield, Electric Excitation, Cyclobutane Derivative, Dinucleoside Phosphate, Oxetane Derivative, Thymine, Water, Article, Calculation, Electron Transport, Fluorescence Spectroscopy, High Performance Liquid Chromatography, Steady State, Ultraviolet Spectroscopy, Cyclization, Nucleic Acid Conformation, Quantum Theory, Spectrophotometry, Ultraviolet Rays,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84866393093&partnerID=40&md5=0255d42c875f831bb7ecc17c26cf58f6

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Rahn, R. O., Sellin, H. G., (1979) Photochem. Photobiol., 30, pp. 317-318

Laage, D. B. I., Hynes, T. J., (2007) Continuum Solvation Models in Chemical Physics: Theory and Application, p. 429. , Cammi, R. Mennucci, B. Wiley-VCH: Weinheim

Ferrer, F. J. A., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, pp. 17007-17012

Marcus, R. A., (1963) J. Chem. Phys., 38, p. 335

Frisch, M. J., (2009) Gaussian 09, , revision A. 02

Levine, B. G., Ko, C., Quenneville, J., Martinez, T. J., (2006) Mol. Phys, 104, pp. 1039-1051

Gut, I. G., Wood, P. D., Redmond. R, W., (1996) J. Am. Chem. Soc., 118, pp. 2366-2373

Serrano-Perez, J. J., Gonzalez-Ramirez, I., Coto, P. B., Merchan, M., Serrano-Andres, L., (2008) J. Phys. Chem. B, 112, pp. 14096-14098

Middleton, C. T., Cohen, B., Kohler, B., (2007) J. Phys. Chem. A, 111, pp. 10460-10467

West, B. A., Womick, J. M., Moran, A. M., (2011) J. Chem. Phys., 135, p. 114505

Mills, J. B., Vacano, E., Hagerman, P. J., (1999) J. Mol. Biol., 285, pp. 245-257

Middleton, C. T., De La Harpe, K., Su, C., Law, U. K., Crespo-Hern ndez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239

Stuhldreier, M. C., Sch ler, C., Kleber, J., Temps, F., (2011) Ultrafast Phenomena XVII, pp. 553-555. , Chergui, M. Jonas, D. Riedle, E. Schoenlein, R. W. Taylor, A. Oxford University Press: Cary, NC

Pan, Z. Z., Hariharan, M., Arkin, J. D., Jalolov, A. S., McCullagh, M., Schatz, G. C., Lewis, F. D., (2011) J. Am. Chem. Soc., 133, pp. 20793-20798

Hare, P. M., Crespo-Hern ndez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, pp. 435-440

Gurzadyan, G. G., Gorner, H., (1996) Photochem. Photobiol., 63, pp. 143-153


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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 (43 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 (57 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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* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (37 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.

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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 (45 views)
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.

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23 Records (23 excluding Abstracts and Conferences).
Total impact factor: 127.805 (127.805 excluding Abstracts and Conferences).
Total 5-year impact factor: 127.328 (127.328 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] CHARGE AND [btitle, keywords, abstract] TRANSFER AND [btitle, keywords, abstract] EXCITED AND [btitle, keywords, abstract] STATE)) AND NOT [id] = 10623



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