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 Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (84 visite) Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286. Tipo di articolo: Journal Article, , Impact factor: 2.584, Impact factor a 5 anni: 2.551, Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-67449136102&partnerID=40&md5=a338682a09e4ec9eddd58ec640c1e091 Parole chiave: Non-Adiabatic Decay, Photoexcitation, Potential Energy Surfaces, Quantum Dynamics, Uracil, Affiliazioni: *** IBB - CNR *** Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR Via Moruzzi, 1, Pisa 56124, Italy Dipartimento di Chimica and INSTM-Village, Università Federico II, via Cintia, Naples 80126, Italy IBB-CNR, via Mezzocannone 16, Naples 80134, Italy Riferimenti: Wang, C.H., (1985) Spectroscopy of Condensed Media, , Academic Press New Yor Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University New York Assion, A., Baumert, T., Bergt, M., Brixner, T., Kiefer, B., Seyfried, W., Strehle, M., Gerber, G., (1998) Science, 282, p. 919 Olivucci, M., Sinicropi, A., (2005) Computational Photochemistry, 16. , Olivucci M (ed) Computational photochemistry Elsevier, Amsterdam Dreuw, A., Head-Gordon, M., (2005) Chem Rev, 105, p. 4009 Andersson, K., Roos, B.O., Yarkony, D.R., (1995) Modern Electronic Structure Theory, 1, p. 55. , World Scientific, New York Barone, V., Improta, R., Rega, N., (2008) Acc Chem Res, 41, p. 605 Improta, R., Barone, V., Santoro, F., (2007) Angew Chem Int Ed, 46, p. 405 Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J Chem Phys, 126, p. 084509 Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J Chem Phys, 126, p. 184102 Olivucci, M., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, , Domcke W, Yarkony DR, Koppel H (eds) World Scientific, Singapore Olivucci, M., Santoro, F., (2008) Angew Chem Int Ed, 47, p. 6322 Lami, A., Villani, G., (2007) Theor Chem Acc, 117, p. 755 Meyer, H.-D., Manthe, U., Cederbaum, L.S., (1990) Chem Phys Lett, 171, p. 97 Beck, H., Jäckle, A., Worth, G., Meyer, H.-D., (2000) Phys Rep, 324, p. 1 Raab, A., Worth, G., Meyer, H.-D., Cederbaum, L.S., (1999) J Chem Phys, 110, p. 936 Miller, W.H., (2001) J Phys Chem A, 105, p. 2942 Tully, J.C., (1990) J Chem Phys, 93, p. 1061 Granucci, G., Persico, M., Toniolo, A., (2001) J Chem Phys, 114, p. 10608 Frutos, L.M., Andruniów, T., Santoro, F., Ferré, N., Olivucci, M., (2007) Proc Natl Acad Sci USA, 104, p. 7764 Ben-Nun, M., Quenneville, J., Martínez, T.J., (2000) J Phys Chem A, 104, p. 5161 Santoro, F., Petrongolo, C., Granucci, G., Persico, M., (2000) Chem Phys, 259, p. 193 (2000) Chem Phys, 261, p. 489 Ferretti, A., Granucci, G., Lami, A., Persico, M., Villani, G., (1996) J Chem Phys, 104, p. 5517 Olivucci, M., Lami, A., Santoro, F., (2005) Angew Chem Int Ed, 44, p. 5118 Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem Rev, 104, p. 1977 (2006) Nature, 441, pp. E8 Matsika, S., (2004) J Phys Chem A, 108, p. 7584 Perun, S., Sobolewski, A.L., Domcke, W., (2006) J Phys Chem A, 110, p. 13238 Merchán, M., Gonzalez-Luque, R., Climent, T., Serrano-Andrés, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J Phys Chem B, 110, p. 26471 Gustavsson, T., Sarkar, N., Banyasz, A., Markovitsi, D., Improta, R., (2007) Photochem Photobiol, 83, p. 595 Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J Am Chem Soc, 128, p. 607 Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J Am Chem Soc, 128, p. 16312 Hare, P.M., Crespo-Hernandez, C., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435 Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J Phys Chem B, 112, p. 10769 Santoro F, Barone V, Lami A, Improta R, unpublished resultsMiertus, S., Scrocco, E., Tomasi, J., (1981) Chem Phys, 55, p. 117 Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem Rev, 105, p. 2999 He, Y., Wu, C., Kong, W., (2004) J Phys Chem A, 108, p. 943 Chahinian, M., Seba, H.B., Ancian, B., (1998) Chem Phys Lett, 285, p. 337 Gaigeot, M.P., Sprik, M., (2004) J Phys Chem B, 108, p. 7458 Gindensperger, E., Cederbaum, L.S., (2007) J Chem Phys, 127, p. 124107 Billinghurst, B.E., Yeung, R., Loppnow, G.R., (2006) J Phys Chem A, 110, p. 6185 Köppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , Domcke W, Yarkony DR, Koppel H (eds) Chap 7. World Scientific Publishing, Singapore Caricato, M., Ingrosso, F., Mennucci, B., Tomasi, J., (2005) J Chem Phys, 122, p. 154501 Burghardt, I., Hynes, J.T., (2006) J Phys Chem A, 110, p. 11411 Horng, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J Phy Chem, 99, p. 17311 Burke, K., Werschnik, J., Gross, E.K.U., (2005) J Chem Phys, 123, p. 062206 Adamo, C., Barone, V., (1999) J Chem Phys, 110, p. 6158 Enzerhof, M., Scuseria, G.E., (1999) J Chem Phys, 110, p. 5029 Adamo, C., Scuseria, G.E., Barone, V., (1999) J Chem Phys, 111, p. 2889 Levine, B.G., Ko, C., Quenneville, J., Martínez, T.J., (2006) Mol Phys, 104, p. 1039 Cordova, F., Joubert Doriol, L., Ipatov, A., Casida, M.E., Filippi, C., Vela, A., (2007) J Chem Phys, 127, p. 164111 Tapavicza, E., Tavernelli, I., Rothlisberger, U., (2007) Phys Rev Lett, 98, p. 023001 Werner, U., Mitric, R., Suzuki, T., Bonacic-Koutecký, V., (2008) Chem Phys, 349, p. 319 Barone, V., Cossi, M., Tomasi, J., (1997) J Chem Phys, 107, p. 3210 Kosloff, R., (1996) Dynamics of Molecules and Chemical Reactions, , Wyatt RE, Zhang JZH (eds) Marcel Dekker Inc., New York Lanczos, C., (1950) Res Nat Bur Stand, 45, p. 225 Köppel, H., Schubert, B., (2006) Mol Phys, 104, p. 1069 Wang, C. H., (1985) Spectroscopy of Condensed Media, , Academic Press New Yor Fleming, G. R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University New York Meyer, H. -D., Manthe, U., Cederbaum, L. S., (1990) Chem Phys Lett, 171, p. 97 Beck, H., J ckle, A., Worth, G., Meyer, H. -D., (2000) Phys Rep, 324, p. 1 Miller, W. H., (2001) J Phys Chem A, 105, p. 2942 Tully, J. C., (1990) J Chem Phys, 93, p. 1061 Frutos, L. M., Andruni w, T., Santoro, F., Ferr, N., Olivucci, M., (2007) Proc Natl Acad Sci USA, 104, p. 7764 (2006) Nature, 441, pp. E8 Merch n, M., Gonzalez-Luque, R., Climent, T., Serrano-Andr s, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J Phys Chem B, 110, p. 26471 Hare, P. M., Crespo-Hernandez, C., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435 Gaigeot, M. P., Sprik, M., (2004) J Phys Chem B, 108, p. 7458 Billinghurst, B. E., Yeung, R., Loppnow, G. R., (2006) J Phys Chem A, 110, p. 6185 K ppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , Domcke W, Yarkony DR, Koppel H (eds) Chap 7. World Scientific Publishing, Singapore Horng, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J Phy Chem, 99, p. 17311 Levine, B. G., Ko, C., Quenneville, J., Mart nez, T. J., (2006) Mol Phys, 104, p. 1039 K ppel, H., Schubert, B., (2006) Mol Phys, 104, p. 1069 Uracil and its derivatives strongly absorb UV light but photodamage is hampered through effective non-adiabatic decay channels. As a first step towards a quantum dynamical (QD) study of the decay route of the photoexcited ππ*state to the underlying nπ*state, here we present our procedure to build a reliable reduced-dimensionality model of the decay process, and we discuss its theoretical foundation. We established the three most important nuclear coordinates for the decay process and we computed the S 1 and S 2 excited-state potential energy surfaces of Uracil and 5-fluoro-Uracil in acetonitrile and in water at TD-DFT level, describing the solvent in the frame of polarizable continuum model. Through a property-based diabatization we obtained the diabatic ππ*and nπ*states' energies and coupling and we fitted them to analytical functions of the nuclear coordinates. We show how these diabatic models can be utilized for QD simulations of the ππ* → nπ*decay. © 2009 Springer-Verlag.
Cerezo J, Liu Y, Lin N, Zhao X, Improta R, Santoro F * Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case (17 visite) Journal Of Chemical Theory And Computationj Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2018 Feb 13; 14(2): 820-832. Impact Factor: 5.389 Dettagli Esporta in BibTeX Esporta in EndNote Liu Y, Martínez-fernández L, Cerezo J, Prampolini G, Improta R, Santoro F * Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions (16 visite) Chemical Physics, 2018; N/D: N/D-N/D. Impact Factor: 2.843 Dettagli Esporta in BibTeX Esporta in EndNote Perri F, Pisconti S, Conson M, Pacelli R, Della Vittoria Scarpati G, Gnoni A, D'Aniello C, Cavaliere C, Licchetta A, Cella L, Giuliano M, Schiavone C, Falivene S, Di Lorenzo G, Buonerba C, Ravo V, Muto P * Adjuvant treatment in patients at high risk of recurrence of thymoma: efficacy and safety of a three-dimensional conformal radiation therapy regimen (87 visite) Oncotargets And Therapy (ISSN: 1178-6930, 1178-6930electronic), 2015 Jun 8; 8: 1345-1349. Impact Factor: 2.272 Dettagli Esporta in BibTeX Esporta in EndNote Pica A, Merlino A, Buell AK, Knowles TJ, Pizzo E, D'Alessio G, Sica F, Mazzarella L * Three-dimensional domain swapping and supramolecular protein assembly: insights from the X-ray structure of a dimeric swapped variant of human pancreatic RNase (134 visite) Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013 Oct; 69: 2116-2123. Impact Factor: 7.232 Dettagli Esporta in BibTeX Esporta in EndNote Vassallo M, Giuseppe M, Quarantelli M, Pastore G, Paladini D * Choroid plexus carcinoma: Prenatal characterization by 3-dimensional sonography and magnetic resonance imaging perinatal management, and natural history (97 visite) Journal Of Ultrasound In Medicine (ISSN: 0278-4297, 1550-9613), 2012 Feb; 31(2): 337-340. Impact Factor: 1.402 Dettagli Esporta in BibTeX Esporta in EndNote Improta R, Barone V, Lami A, Santoro F * Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (109 visite) J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503. Impact Factor: 3.471 Dettagli Esporta in BibTeX Esporta in EndNote Napolitano R, Maruotti GM, Quarantelli M, Martinelli P, Paladini D * Prenatal diagnosis of Seckel syndrome on 3-dimensional sonography and magnetic resonance imaging (86 visite) Journal Of Ultrasound In Medicine (ISSN: 0278-4297, 1550-9613), 2009 Mar; 28(3): 369-374. Impact Factor: 1.181 Dettagli Esporta in BibTeX Esporta in EndNote Santoro F, Barone V, Improta R, Lami A, Olivucci M * Quantum dynamics of ultrafast photoinduced processes in biological molecules (104 visite) Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670. Impact Factor: 0 Dettagli Esporta in BibTeX Esporta in EndNote Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F * Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (109 visite) J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544. Impact Factor: 3.247 Dettagli Esporta in BibTeX Esporta in EndNote Accardo A, Candido G, Jellù V, Toffanin R, Vittur F * Ex vivo assessment of trabecular bone structure from three-dimensional projection reconstruction MR micro-images (164 visite) Ieee Trans Biomed Eng (ISSN: 0018-9294), 2003; 50(8): 967-977. Impact Factor: 1.398 Dettagli Esporta in BibTeX Esporta in EndNote Mazzeo M, Isernia C, Rossi F, Saviano M, Pedone C, Paolillo L, Benedetti E, Pavone V Conformational Behaviour of a Cyclolinopeptide A Analogue: Two-dimensional NMR study of cyclo(Pro(1)-Pro-Phe-Phe-Ac(6)c-Ile-ala-Val(8)) (103 visite) J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 1995 Sep; 1(5): 330-340. Impact Factor: 1.311 Dettagli Esporta in BibTeX Esporta in EndNote 11 Records (10 escludendo Abstract e Conferenze). Impact factor totale: 29.746 (26.499 escludendo Abstract e Conferenze). Impact factor a 5 anni totale: 31.815 (28.772 escludendo Abstract e Conferenze). Esporta in BibTeX Esporta in EndNote Ultima modifica di Marco Comerci in data Wednesday 26 March 2014, 9:29:57 84 visite. Ultima visita in data Tuesday 11 December 2018, 20:23:24 |
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