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 Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (94 visite) Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774. Tipo di articolo: Journal Article, , Impact factor: 5.696, Impact factor a 5 anni: 5.608, Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84874615685&partnerID=40&md5=c9d0673277a73d5ff01df147b40da513 Parole chiave: Charge Transfer, Dna Excited States, Excitons, Fluorescence Spectroscopy, Quantum Mechanical Calculations, Charge Transfer State, Degree Of Localization, Dft Calculation, Dominant Species, Electronic Transition, Excited State Relaxation, Exciton State, Experimental Observation, Femtoseconds, Fluorescence Anisotropy Decay, Fluorescence Behaviors, Fluorescence Decays, Model System, Quantum-Mechanical Calculation, Singlet Excited State, Spectral Domains, Spectroscopic Signatures, Sub Nanoseconds, Theoretical And Experimental, Theoretical Investigations, Time-Dependent, Time-Resolved Fluorescence Spectra, Time-Scales, Decay (organic), Density Functional Theory, Oligomers, Solutions, Ultraviolet Radiation, Adenine, Water, Article, Chemical Structure, Chemistry, Quantum Theory, Solution And Solubility, Ultraviolet Spectrophotometry, Molecular, Time Factors, Affiliazioni: *** IBB - CNR *** CNRS, IRAMIS, Laboratoire Francis Perrin, 91191 Gif-sur-Yvette, France Instituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, 80134 Napoli, Italy Riferimenti: Middleton, C.T., De La Harpe, K., Su, C., Law, U.K., Crespo-Hernández, C.E., Kohler, B., (2009) Ann. Rev. Phys. Chem., 60, pp. 217-23 Markovitsi, D., Gustavsson, T., Vayá, I., (2010) J. Phys. Chem. Lett., 1, pp. 3271-3276 Kohler, B., (2010) J. Phys. Chem. Lett., 1, pp. 2047-2053 Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, pp. 2025-2030 Markovitsi, D., Sharonov, A., Onidas, D., Gustavsson, T., (2003) ChemPhysChem, 4, pp. 303-305 Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, p. 7. , EE 7 Kwok, W.M., Ma, C.S., Phillips, D.L., (2006) J. Am. Chem. Soc., 128, pp. 11894-11905 Schwalb, N.K., Temps, F., (2008) Science, 322, pp. 243-245 Stuhldreier, M.C., (2011) Ultrafast Phenomena XVII, pp. 553-555. , (Eds.: M. Chergui, D. M. Jonas, E. Riedle, R. W. Schoenlein, A. J. Taylor), Oxford University Press, Oxford Buchvarov, I., Wang, Q., Raytchev, M., Trifonov, A., Fiebig, T., (2007) Proc. Natl. Acad. Sci. USA, 104, pp. 4794-4797 Nachtigallová, D., Zeleny, T., Ruckenbauer, M., Muller, T., Barbatti, M., Hobza, P., Lischka, H., (2010) J. Am. Chem. Soc., 132, pp. 8261-8263 Miannay, F.-A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, p. 14574 Vayá, I., Gustavsson, T., Douki, T., Berlin, Y., Markovitsi, D., (2012) J. Am. Chem. Soc., 134, pp. 11366-11368 Takaya, T., Su, C., De La Harpe, K., Crespo-Hernandez, C.E., Kohler, B., (2008) Proc. Natl. Acad. Sci. USA, 105, pp. 10285-10290 Banyasz, A., Vaya, I., Changenet-Barret, P., Gustavsson, T., Douki, T., Markovitsi, D., (2011) J. Am. Chem. Soc., 133, pp. 5163-5165 Riley, M., Maling, B., Mj, C., (1966) J. Mol. Biol., 20, pp. 359-389 Santoro, F., Barone, V., Improta, R., (2007) Proc. Natl. Acad. Sci. USA, 104, pp. 9931-9936 Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922 Olaso-Gonzàlez, G., Merchan, M., Serrano-Andres, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377 Lu, Y., Lan, Z.G., Thiel, W., (2011) Angew. Chem., 123, pp. 6996-6999 (2011) Angew. Chem. Int. Ed., 50, pp. 6864-6867 Conti, I., Altoe, P., Stenta, M., Garavelli, M., Orlandi, G., (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023 Improta, R., Barone, V., (2011) Angew. Chem., 123, pp. 12222-12225 Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3093 Perun, S., Sobolewski, A.L., Domcke, W., (2005) J. Am. Chem. Soc., 127, pp. 6257-6265 Blancafort, L., (2006) J. Am. Chem. Soc., 128, pp. 210-219 Barbatti, M., Lischka, H., (2008) J. Am. Chem. Soc., 130, pp. 6831-6839 Hassan, W.M.I., Chung, W.C., Shimakura, N., Koseki, S., Kono, H., Fujimura, Y., (2010) Phys. Chem. Chem. Phys., 12, pp. 5317-5328 Fabiano, E., Thiel, W., (2008) J. Phys. Chem. A, 112, pp. 6859-6863 Lan, Z., Lu, Y., Fabiano, E., Thiel, W., (2011) ChemPhysChem, 12, pp. 1989-1998 Caruso, P., Causa, M., Cimino, P., Crescenzi, O., Damore, M., Improta, R., Pavone, M., Rega, N., (2012) Theor. Chem. Acc., p. 131 Conti, I., Garavelli, M., Orlandi, G., (2009) J. Am. Chem. Soc., 131, pp. 16108-16118 Barbatti, M., Aquino, A.J.A., Szymczak, J.J., Nachtigallova, D., Hobza, P., Lischka, H., (2010) Proc. Natl. Acad. Sci. USA, 107, pp. 21453-21458 Barone, V., (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems, , in, Wiley, New York Improta, R., (2008) Phys. Chem. Chem. Phys., 10, pp. 2656-2664 Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, pp. 4009-4037 Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167 Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, pp. 364-382 Aquino, A.J.A., Nachtigallova, D., Hobza, P., Truhlar, D.G., Haettig, C., Lischka, H., (2011) J. Comput. Chem., 32, pp. 1217-1227 Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 74504 Kim, S.K., Nielsen, P.E., Egholm, M., Buchardt, O., Berg, R.H., Norden, B., (1993) J. Am. Chem. Soc., 115, pp. 6477-6481 Avila Ferrer, F.J., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, pp. 17007-17012 Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, pp. 11367-11374 Markovitsi, D., Onidas, D., Gustavsson, T., Talbot, F., Lazzarotto, E., (2005) J. Am. Chem. Soc., 127, pp. 17130-17131 Chandrasekaran, R., Radha, A., Park, H.S., (1995) Acta Crystallogr. Sect. D, 51, pp. 1025-1035 Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, pp. 4708-4717 Marcus, R.A., (1963) J. Chem. Phys., 38, pp. 1335-1340 Frisch, M.J., (2009) Gaussian 09, Revision A.1, , Gaussian, Inc., Wallingford CT 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 Middleton, C. T., De La Harpe, K., Su, C., Law, U. K., Crespo-Hern ndez, C. E., Kohler, B., (2009) Ann. Rev. Phys. Chem., 60, pp. 217-23 Kwok, W. M., Ma, C. S., Phillips, D. L., (2006) J. Am. Chem. Soc., 128, pp. 11894-11905 Schwalb, N. K., Temps, F., (2008) Science, 322, pp. 243-245 Stuhldreier, M. C., (2011) Ultrafast Phenomena XVII, pp. 553-555. , (Eds.: M. Chergui, D. M. Jonas, E. Riedle, R. W. Schoenlein, A. J. Taylor), Oxford University Press, Oxford Nachtigallov, D., Zeleny, T., Ruckenbauer, M., Muller, T., Barbatti, M., Hobza, P., Lischka, H., (2010) J. Am. Chem. Soc., 132, pp. 8261-8263 Miannay, F. -A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, p. 14574 Vay, I., Gustavsson, T., Douki, T., Berlin, Y., Markovitsi, D., (2012) J. Am. Chem. Soc., 134, pp. 11366-11368 Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922 Olaso-Gonz lez, G., Merchan, M., Serrano-Andres, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377 Lu, Y., Lan, Z. G., Thiel, W., (2011) Angew. Chem., 123, pp. 6996-6999 Hassan, W. M. I., Chung, W. C., Shimakura, N., Koseki, S., Kono, H., Fujimura, Y., (2010) Phys. Chem. Chem. Phys., 12, pp. 5317-5328 Aquino, A. J. A., Nachtigallova, D., Hobza, P., Truhlar, D. G., Haettig, C., Lischka, H., (2011) J. Comput. Chem., 32, pp. 1217-1227 Kim, S. K., Nielsen, P. E., Egholm, M., Buchardt, O., Berg, R. H., Norden, B., (1993) J. Am. Chem. Soc., 115, pp. 6477-6481 Avila Ferrer, F. J., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, pp. 17007-17012 Marcus, R. A., (1963) J. Chem. Phys., 38, pp. 1335-1340 Frisch, M. J., (2009) Gaussian 09, Revision A. 1, , Gaussian, Inc., Wallingford CT The singlet excited states of adenine oligomers, model systems widely used for the understanding of the interaction of ultraviolet radiation with DNA, are investigated by fluorescence spectroscopy and time-dependent (TD) DFT calculations. Fluorescence decays, fluorescence anisotropy decays, and time-resolved fluorescence spectra are recorded from the femtosecond to the nanosecond timescales for single strand (dA)20 in aqueous solution. These experimental observations and, in particular, the comparison of the fluorescence behavior upon UVC and UVA excitation allow the identification of various types of electronic transitions with different energy and polarization. Calculations performed for up to five stacked 9-methyladenines, taking into account the solvent, show that different excited states are responsible for the absorption in the UVC and UVA spectral domains. Independently of the number of bases, bright excitons may evolve toward two types of excited dimers having π-π* or charge-transfer character, each one distinguished by its own geometry and spectroscopic signature. According to the picture arising from the joint experimental and theoretical investigation, UVC-induced fluorescence contains contribution from 1) exciton states with a different degree of localization, decaying within a few ps, 2) "neutral" excited dimers decaying on the sub-nanosecond timescale, being the dominant species, and 3) charge-transfer states decaying on the nanosecond timescale. The majority of the photons emitted upon UVA excitation are related to charge-transfer states. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Martinez-fernandez L, Improta R * Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (6 visite) Faraday Discussions, 2018; N/D: N/D-N/D. Impact Factor: 3.427 Dettagli Esporta in BibTeX Esporta in EndNote Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R * Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (63 visite) J Am Chem Soc (ISSN: 1520-5126electronic, 0002-7863linking, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791. Impact Factor: 13.858 Dettagli Esporta in BibTeX Esporta in EndNote Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R * Photoinduced long-lived charge transfer excited states in AT-DNA strands (54 visite) Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2016 Aug 21; 18(31): 21241-21245. Impact Factor: 4.123 Dettagli Esporta in BibTeX Esporta in EndNote Vayá I, Brazard J, Huix-rotllant M, Thazhathveetil AK, Lewis FD, Gustavsson T, Burghardt I, Improta R, Markovitsi D * High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA (95 visite) Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016; 22(14): 4904-4914. Impact Factor: 5.317 Dettagli Esporta in BibTeX Esporta in EndNote Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D * Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (123 visite) J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2015; 6(12): 2247-2251. Impact Factor: 8.539 Dettagli Esporta in BibTeX Esporta in EndNote Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D * Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (104 visite) J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139. Impact Factor: 2.883 Dettagli Esporta in BibTeX Esporta in EndNote Improta R * Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (112 visite) Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115. Impact Factor: 5.731 Dettagli Esporta in BibTeX Esporta in EndNote Improta R, Vitagliano L, Esposito L * Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (84 visite) Plos One (ISSN: 1932-6203, 1932-6203electronic), 2014; 9(1): N/D-N/D. Impact Factor: 3.234 Dettagli Esporta in BibTeX Esporta in EndNote Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A * The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (118 visite) Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543. Impact Factor: 2.939 Dettagli Esporta in BibTeX Esporta in EndNote Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D * Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (130 visite) J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689. Impact Factor: 4.814 Dettagli Esporta in BibTeX Esporta in EndNote Stendardo E, Avila FJA, Santoro F, Improta R * Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (92 visite) J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493. Impact Factor: 5.389 Dettagli Esporta in BibTeX Esporta in EndNote Improta R, Vitagliano L, Esposito L * Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (141 visite) Plos One (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533. Impact Factor: 4.092 Dettagli Esporta in BibTeX Esporta in EndNote Staiano M, Saviano M, Herman P, Grycznyski Z, Fini C, Varriale A, Parracino A, Kold AB, Rossi M, D'Auria S * Time-resolved fluorescence spectroscopy and molecular dynamics simulations point out the effects of pressure on the stability and dynamics of the porcine odorant-binding protein (144 visite) Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2008; 89(4): 284-291. Impact Factor: 2.823 Dettagli Esporta in BibTeX Esporta in EndNote 13 Records (12 escludendo Abstract e Conferenze). Impact factor totale: 67.169 (63.077 escludendo Abstract e Conferenze). Impact factor a 5 anni totale: 63.293 (58.756 escludendo Abstract e Conferenze). Esporta in BibTeX Esporta in EndNote Ultima modifica di Bruno Alfano in data Thursday 12 March 2015, 15:57:10 94 visite. Ultima visita in data Tuesday 11 December 2018, 13:51:09 |
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