Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution
CNR Ibb | back to homepage
▲NavBar
Ricerca avanzata▼
Contiene: [X]      Estesa     Autori: [X]  Tipo di lavoro: [X]   Data iniziale: Data finale: [X]      Sede: Affiliazione IBB     
    
[Pulisci modulo]


Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (87 visite)

Santoro F, Improta R, Barone V

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.
Nessun risultato.
Nessun risultato.

Ricerca avanzata▼
Contiene: [X]      Estesa     Autori: [X]  Tipo di lavoro: [X]   Data iniziale: Data finale: [X]      Sede: Affiliazione IBB     
    
[Pulisci modulo]
Vai a fine pagina   Versione per copia e incolla facile   Esporta tutto in BibTeX   Esporta tutto in EndNote


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 (32 visite)
J 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, Cerezo J, Lin N, Zhao X, Improta R, Santoro F
* Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the ππ∗/ nπ∗decay of thymine (32 visite)
Theor Chem Acc (ISSN: 1432-881x), 2018; 137(3): N/D-N/D.
Impact Factor: 1.545
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 (31 visite)
Chem Phys (ISSN: 0301-0104), 2018; 515: 452-463.
Impact Factor: 2.843
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 (123 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

Santoro F, Barone V, Improta R, Lami A, Olivucci M
* Quantum dynamics of ultrafast photoinduced processes in biological molecules (119 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 (123 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



6 Records (5 escludendo Abstract e Conferenze).
Impact factor totale: 16.495 (13.248 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 18.025 (14.982 escludendo Abstract e Conferenze).







    Esporta in BibTeX    Esporta in EndNote