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A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (93 visite)

Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R

Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.

Tipo di articolo: Journal Article,

Impact factor: 2.939

Impact factor a 5 anni: 2.793


Parole chiave: -Deoxyadenosine, 9-Methyladenine, Acetonitrile, Acetonitrile Derivative, Deoxyadenosine Derivative, Water, 9 Methyladenine, Drug Derivative, Analogs And Derivatives, Chemical Structure, Chemistry, Light, Quantum Theory, Spectrofluorometry, Article, Models, Molecular, Spectrometry, Fluorescence,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84881105398&partnerID=40&md5=94202b73abce1fbc9743eaa567b09271

The excited states of deoxyadenosine (dA) and 9-methyladenine (9Me-Ade) were studied in water and acetonitrile by a combination of steady-state and time-resolved spectroscopy and quantum chemical calculations. Femtosecond fluorescence upconversion experiments show that the decays of dA and 9Me-Ade after excitation at 267 nm are very similar, confirming that 9Me-Ade is a valid model for the calculations. The fluorescence decays can be described by an ultrafast component (<100 fs) and a slower one (≈ 300-500 fs); they are slightly slower in acetonitrile than in water. Time-dependent DFT calculations on 9Me-Ade, using PBE0 and M052X functionals and including both bulk and specific solvent effects, provide absorption and emission spectra in good agreement with experiments, giving a comprehensive description of the decay mechanism. It is shown that, in the Franck-Condon region, the lowest in energy state is the optically bright La state, with the Lb state situated about 2000 cm-1 higher. Both states are populated when excited at 267 nm, but the Lb state undergoes an ultrafast L b → La decay, too fast for our time-resolution (≈ 80 fs). This is confirmed by the experimentally observed fluorescence anisotropies, attaining values lower than 0.4 already at time zero. Consequently, the ensuing excited state relaxation mechanism can be described as the evolution along an almost barrierless path from the Franck-Condon region of the La potential energy surface towards a conical intersection with the ground state. This internal conversion mechanism proceeds without any significant involvement of any near-lying nπ* state. © 2013 The Royal Society of Chemistry and Owner Societies.
*** IBB - CNR ***

CNRS, IRAMIS, Francis Perrin Laboratory, 91191 Gif-sur-Yvette, France

Department of Chemistry, Indian Institute of Technology, Kharagpur 721302 WB, India

Instituto Biostrutture e Biommagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202

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

Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, pp. 2025-2030

Markovitsi, D., Gustavsson, T., Vaya, I., (2010) J. Phys. Chem. Lett., 1, pp. 3271-3276

Shukla, M.K., Leszczynski, J., (2007) J. Biomol. Struct. Dyn., 25, pp. 93-118

Schwalb, N.K., Temps, F., (2008) Science, 322, pp. 243-245

Serrano-Andrés, L., Merchán, M., (2009) J. Photochem. Photobiol., C, 10, pp. 21-32

Gustavsson, T., Banyasz, A., Improta, R., Markovitsi, D., (2011) J. Phys.: Conf. Ser., p. 261

Bouvier, B., Gustavsson, T., Markovitsi, D., Millié, P., (2002) Chem. Phys., 275, pp. 75-92

Bittner, E.R., (2007) J. Photochem. Photobiol., A-Chem., 190, pp. 328-334

Buchvarov, I., Wang, Q., Raytchev, M., Trifonov, A., Fiebig, T., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, pp. 4794-4797

Starikov, E.B., Cuniberti, G., Tanaka, S., (2009) J. Phys. Chem. B, 113, pp. 10428-10435

Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922

Santoro, F., Barone, V., Improta, R., (2009) J. Am. Chem. Soc., 131, pp. 15232-15245

Lu, Y., Lan, Z.G., Thiel, W., (2011) Angew. Chem., Int. Ed., 50, pp. 6864-6867

Clark, L.B., Peschel, G.G., Tinoco, I., (1965) J. Phys. Chem., 69, pp. 3615-3618

Kim, N.J., Jeong, G., Kim, Y.S., Sung, J., Kim, S.K., Park, Y.D., (2000) J. Chem. Phys., 113, pp. 10051-10055

Lührs, D.C., Viallon, J., Fischer, I., (2001) Phys. Chem. Chem. Phys., 3, pp. 1827-1831

Nir, E., Kleinermanns, K., Grace, L., Vries, M.S.D., (2001) J. Phys. Chem. A, 105, pp. 5106-5110

Plützer, C., Nir, E., Vries, M.S.D., Kleinermanns, K., (2001) Phys. Chem. Chem. Phys., 3, p. 5466

Nir, E., Plützer, C., Kleinermanns, K., Vries, M.D., (2002) Eur. Phys. J. D: Atom., Mol. and Opt. Phys., 20, pp. 317-329

Kim, N.J., Kang, H., Park, Y.D., Kim, S.K., (2004) Phys. Chem. Chem. Phys., 6, pp. 2802-2805

Perun, S., Sobolewski, A.L., Domcke, W., (2005) J. Am. Chem. Soc., 127, pp. 6257-6265

Serrano-Andres, L., Merchán, M., Borin, A.C., (2006) Proc. Natl. Acad. Sci. U. S. A., 103, pp. 8691-8696

Conti, I., Garavelli, M., Orlandi, G., (2009) J. Am. Chem. Soc., 131, pp. 16108-16118

Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) J. Am. Chem. Soc., 126, pp. 2262-2263

Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., Elhanine, M., (2005) J. Chem. Phys., 122, pp. 0743161-0743166

Canuel, C., Elhanine, M., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., (2006) Phys. Chem. Chem. Phys., 8, pp. 3978-3987

Ritze, H.-H., Lippert, H., Samoylova, E., Smith, V.R., Hertel, I.V., Radloff, W., Schultz, T., (2005) J. Chem. Phys., 122, p. 224320

Bisgaard, C.Z., Satzger, H., Ullrich, S., Stolow, A., (2009) ChemPhysChem, 10, pp. 101-110

Barbatti, M., Lischka, H., (2008) J. Am. Chem. Soc., 130, pp. 6831-6839

Fabiano, E., Thiel, W., (2008) J. Phys. Chem. A, 112, pp. 6859-6863

Lei, Y.B., Yuan, S.A., Dou, Y.S., Wang, Y.B., Wen, Z.Y., (2008) J. Phys. Chem. A, 112, pp. 8497-8504

Mitric, R., Werner, U., Wohlgemuth, M., Seifert, G., Bonacic-Koutecky, V., (2009) J. Phys. Chem. A, 113, pp. 12700-12705

Barbatti, M., Aquino, A.J.A., Szymczak, J.J., Nachtigallová, D., Hobza, P., Lischka, H., (2010) Proc. Natl. Acad. Sci. U. S. A., 107, pp. 21453-21458

Alexandrova, A.N., Tully, J.C., Granucci, G., (2010) J. Phys. Chem. B, 114, pp. 12116-12128

Barbatti, M., Lan, Z., Crespo-Otero, R., Szymczak, J.J., Lischka, H., Thiel, W., (2012) J. Chem. Phys., 137, pp. 22A503

Voet, D., Gratzer, W.B., Cox, R.A., Doty, P., (1963) Biopolymers, 1, pp. 193-208

Stewart, R.F., Davidson, N., (1963) J. Chem. Phys., 39, pp. 255-266

Callis, P.R., (1983) Annu. Rev. Phys. Chem., 34, pp. 329-357

Voelter, W., Records, R., Bunnenbe, E., Djerassi, C., (1968) J. Am. Chem. Soc., 90, pp. 6163-6170

Holmén, A., Broo, A., Albinsson, B., Nordén, B., (1997) J. Am. Chem. Soc., 119, pp. 12240-12250

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

Yamazaki, S., Kato, S., (2007) J. Am. Chem. Soc., 129, pp. 2901-2909

Ludwig, V., Da Costa, Z.M., Do Amaral, M.S., Borin, A.C., Canuto, S., Serrano-Andrés, L., (2010) Chem. Phys. Lett., 492, pp. 164-169

Mennucci, B., Toniolo, A., Tomasi, J., (2001) J. Phys. Chem. A, 105, pp. 4749-4757

Improta, R., Barone, V., (2008) Theor. Chem. Acc., 120, pp. 491-497

Lan, Z.G., Lu, Y., Fabiano, E., Thiel, W., (2011) ChemPhysChem, 12, pp. 1989-1998

Conti, I., Altoe, P., Stenta, M., Garavelli, M., Orlandi, G., (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023

Pecourt, J.-M.L., Peon, J., Kohler, B., (2000) J. Am. Chem. Soc., 122, pp. 9348-9349

Peon, J., Zewail, A.H., (2001) Chem. Phys. Lett., 348, pp. 255-262

Gustavsson, T., Sharonov, A., Onidas, D., Markovitsi, D., (2002) Chem. Phys. Lett., 356, pp. 49-54

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

Pancur, T., Schwalb, N.K., Renth, F., Temps, F., (2005) Chem. Phys., 313, pp. 199-212

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

Santoro, F., Gustavsson, T., Lami, A., Barone, V., Improta, R., Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effects on the photophysical behavior of nucleobases (2007) AIP Conference Proceedings, 963, pp. 631-634

Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, pp. 6158-6170

Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theor. Comput., 2, pp. 364-382

Yanai, T., (2004) Chem. Phys. Lett., 393, pp. 51-57

Improta, R., (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems, pp. 39-76. , ed. V. Barone, John Wiley & Sons, Chichester

Jacquemin, D., Perpete, E.A., Ciofini, I., Adamo, C., (2009) Acc. Chem. Res., 42, pp. 326-334

Banyasz, A., Karpati, S., Mercier, Y., Reguero, M., Gustavsson, T., Markovitsi, D., Improta, R., (2010) J. Phys. Chem. B, 114, pp. 12708-12719

Karunakaran, V., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, pp. 5839-5850

Improta, R., (2008) Phys. Chem. Chem. Phys., 10, pp. 2656-2664

Banyasz, A., Gustavsson, T., Onidas, D., Changenet-Barret, P., Markovitsi, D., Improta, R., (2013) Chem.-Eur. J., 19, pp. 3762-3774

Dargiewicz, M., Biczysko, M., Improta, R., Barone, V., (2012) Phys. Chem. Chem. Phys., 14, pp. 8981-8989

Biemann, L., Kovalenko, S.A., Kleinermanns, K., Mahrwald, R., Markert, M., Improta, R., (2011) J. Am. Chem. Soc., 133, pp. 19664-19667

Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999

Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107

Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504

Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.J.A., Pople, J.A., (2009) GAUSSIAN 09 (Revision A.02), , Gaussian, Inc., Wallingford CT

Miannay, F.A., Gustavsson, T., Banyasz, A., Markovitsi, D., (2010) J. Phys. Chem. A, 114, pp. 3256-3263

Avila Ferrer, F.J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., (2013) J. Chem. Theor. Comput., 9, pp. 2072-2082

Cremer, D., Pople, J.A., (1975) J. Am. Chem. Soc., 97, pp. 1354-1358

Cohen, B., Crespo-Hernández, C.E., Kohler, B., (2004) Faraday Discuss. Chem. Soc., 127, pp. 137-147

Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, pp. 10769-10772

Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202

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

Shukla, M. K., Leszczynski, J., (2007) J. Biomol. Struct. Dyn., 25, pp. 93-118

Schwalb, N. K., Temps, F., (2008) Science, 322, pp. 243-245

Serrano-Andr s, L., Merch n, M., (2009) J. Photochem. Photobiol., C, 10, pp. 21-32

Bittner, E. R., (2007) J. Photochem. Photobiol., A-Chem., 190, pp. 328-334

Starikov, E. B., Cuniberti, G., Tanaka, S., (2009) J. Phys. Chem. B, 113, pp. 10428-10435

Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922

Lu, Y., Lan, Z. G., Thiel, W., (2011) Angew. Chem., Int. Ed., 50, pp. 6864-6867

Clark, L. B., Peschel, G. G., Tinoco, I., (1965) J. Phys. Chem., 69, pp. 3615-3618

Kim, N. J., Jeong, G., Kim, Y. S., Sung, J., Kim, S. K., Park, Y. D., (2000) J. Chem. Phys., 113, pp. 10051-10055

L hrs, D. C., Viallon, J., Fischer, I., (2001) Phys. Chem. Chem. Phys., 3, pp. 1827-1831

Pl tzer, C., Nir, E., Vries, M. S. D., Kleinermanns, K., (2001) Phys. Chem. Chem. Phys., 3, p. 5466

Nir, E., Pl tzer, C., Kleinermanns, K., Vries, M. D., (2002) Eur. Phys. J. D: Atom., Mol. and Opt. Phys., 20, pp. 317-329

Kim, N. J., Kang, H., Park, Y. D., Kim, S. K., (2004) Phys. Chem. Chem. Phys., 6, pp. 2802-2805

Ritze, H. -H., Lippert, H., Samoylova, E., Smith, V. R., Hertel, I. V., Radloff, W., Schultz, T., (2005) J. Chem. Phys., 122, p. 224320

Bisgaard, C. Z., Satzger, H., Ullrich, S., Stolow, A., (2009) ChemPhysChem, 10, pp. 101-110

Lei, Y. B., Yuan, S. A., Dou, Y. S., Wang, Y. B., Wen, Z. Y., (2008) J. Phys. Chem. A, 112, pp. 8497-8504

Alexandrova, A. N., Tully, J. C., Granucci, G., (2010) J. Phys. Chem. B, 114, pp. 12116-12128

Stewart, R. F., Davidson, N., (1963) J. Chem. Phys., 39, pp. 255-266

Callis, P. R., (1983) Annu. Rev. Phys. Chem., 34, pp. 329-357

Holm n, A., Broo, A., Albinsson, B., Nord n, B., (1997) J. Am. Chem. Soc., 119, pp. 12240-12250

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

Lan, Z. G., Lu, Y., Fabiano, E., Thiel, W., (2011) ChemPhysChem, 12, pp. 1989-1998

Pecourt, J. -M. L., Peon, J., Kohler, B., (2000) J. Am. Chem. Soc., 122, pp. 9348-9349

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

Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery, J. J. A., Pople, J. A., (2009) GAUSSIAN 09 (Revision A. 02), , Gaussian, Inc., Wallingford CT

Miannay, F. A., Gustavsson, T., Banyasz, A., Markovitsi, D., (2010) J. Phys. Chem. A, 114, pp. 3256-3263

Avila Ferrer, F. J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., (2013) J. Chem. Theor. Comput., 9, pp. 2072-2082

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Improta R, Barone V, Lami A, Santoro F
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5 Records (4 escludendo Abstract e Conferenze).
Impact factor totale: 18.203 (17.744 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 21.863 (21.211 escludendo Abstract e Conferenze).







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