Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (186 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
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.
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