Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (274 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.607, 5-year impact factor: 3.702
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84870975159&partnerID=40&md5=66f3a7972daddf06c1b7383394c03836
Keywords: Charge-Transfer Excited State, Cyclobutane Pyrimidine Dimers, Oxetanes, Photophysical, Photoproducts, Physical Effects, Polarizable Continuum Model, Quantum-Mechanical Study, Solvent Effects, Time-Dependent Dft, Aromatic Compounds, Charge Transfer, Continuum Mechanics, Density Functional Theory, Quantum Theory, Nucleotides, Drug Derivative, Thymine, Water, Article, Chemical Structure, Chemistry, Photochemistry, Molecular, Photochemical Processes, Time Factors,
Affiliations:
*** IBB - CNR ***
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture Biommagini (IBB-CNR), Via Mezzocannone 16, I-80134 Napoli, Italy
References:
Cadet, J., Vigny, P., (1990) The Photochemistry of Nucleic Acids, , In
Morrison, H. Wiley: New Yor
Taylor, J.S., (1994) Acc. Chem. Res., 27, p. 76
Schreier, W.J., Schrader, T.E., Kohler, F.O., Gilch, P., Crespo-Hernandez, C.E., Swaminathan, V.N., Carell, T., Kohler, B., (2007) Science, 315, p. 625
Schreier, W.J., Kubon, J., Regner, N., Haiser, K., Schrader, T.E., Zinth, W., Clivio, P., Gilch, P., (2009) J. Am. Chem. Soc., 131, p. 5038
Marguet, S., Markovitsi, D., (2005) J. Am. Chem. Soc., 127, p. 5780
Hariharan, M., Lewis, F.D., (2008) J. Am. Chem. Soc., 130, p. 11870
Pan, Z., Chen, J., Schreier, W.J., Kohler, B., Lewis, F.D., (2012) J. Phys. Chem. B, 116, pp. 698-704
Pan, Z., Hariharan, M., Arkin, J.D., Jalilov, A.S., McCullagh, M., Schatz, G.C., Lewis, F.D., (2011) J. Am. Chem. Soc., 133, pp. 20793-20798
Pan, Z., McCullagh, M., Schatz, G.C., Lewis, F.D., (2011) J. Phys. Chem. Lett., 2, p. 1432
Douki, T., Court, M., Sauvaigo, S., Odin, F., Cadet, J., (2000) J. Biol. Chem., 275, p. 11678
Kwok, W.M., Ma, C., Phillips, D.L., (2008) J. Am. Chem. Soc., 130, pp. 5131-5139
Cuquerella, M.C., Lhiaubet-Vallet, V., Cadet, J., Miranda, M.A., (2012) Acc. Chem. Res., 45, pp. 1558-1570
Bosca, F., Lhiaubet-Vallet, V., Cuquerella, M.C., Castell, J.V., Miranda, M.A., (2006) J. Am. Chem. Soc., 128, p. 63186319
Desnous, C., Babu, B.R., McIriou, C., Mayo, J.U.O., Favre, A., Wengel, J., Clivio, P., (2008) J. Am. Chem. Soc., 130, pp. 30-31
Santini, G.P.H., Pakleza, C., Auffinger, P., Moriou, C., Favre, A., Clivio, P., Cognet, J.A., (2007) J. Phys. Chem. B, 111, pp. 9400-9409
Ostrowski, T., Maurizot, J.-C., Adeline, M.-T., Fourrey, J.-L., Clivio, P., (2003) J. Org. Chem., 68, pp. 6502-6510
Lemaire, D., Ruzsicska, B.P., (1993) Photochem. Photobiol., 57, p. 755
Law, Y.K., Azadi, J., Crespo-Hernandez, C.E., Olmon, E., Kohler, B., (2008) Biophys. J., 94, p. 3590
Johnson, A.T., Wiest, O., (2007) J. Phys. Chem. B, 111, p. 14398
Hariharan, M., McCullagh, M., Schatz, G.C., Lewis, F.D., (2010) J. Am. Chem. Soc., 132, p. 12856
McCullagh, M., Hariharan, M., Lewis, F.D., Markovitsi, D., Douki, T., Schatz, G.C., (2010) J. Phys. Chem. B, 114, pp. 5215-5221
Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, pp. 11367-11374
Banyasz, A., Vaya, I., Changenet-Barret, P., Gustavsson, T., Douki, T., Markovitsi, D., (2011) J. Am. Chem. Soc., 133, pp. 5163-5165
Boggio-Pasqua, M., Groenhof, G., Schaefer, L.V., Grubmuller, H., Robb, M.A., (2007) J. Am. Chem. Soc., 129, p. 10996
Blancafort, L., Migani, A., (2007) J. Am. Chem. Soc., 129, pp. 14540-14541
Serrano-Perez, J.J., Gonzalez-Ramirez, I., Coto, P.B., Merchan, M., Serrano-Andres, L., (2008) J. Phys. Chem. B, 112, p. 14096
Climent, T., Gonzalez-Ramirez, I., Gonzalez-Luque, R., Merchan, M., Serrano-Andres, L., (2010) J. Phys. Chem. Lett., 1, pp. 2072-2076
Du, Q., Zhao, H., Song, D., Liu, K., Su, H., (2012) J. Phys. Chem. B, 116, pp. 11117-11123
Zhang, R.B., Eriksson, L.A., (2006) J. Phys. Chem. B, 110, pp. 7556-7562
Yang, Z.B., Zhang, R.B., Eriksson, L.A., (2011) Phys. Chem. Chem. Phys., 13, pp. 8961-8966
Varghese, A.J., Wang, S., (1967) Science, 156, p. 955
Banyasz, A., Douki, T., Improta, R., Gustavsson, T., Onidas, D., Vayá, I., Perron, M., Markovitsi, D., (2012) J. Am. Chem. Soc., 134, pp. 14834-14845
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernandez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, p. 2025
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, pp. 16312-16322
Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc. Nat. Acad. Sci. U.S.A., 104, p. 435
Kang, H., Lee, K.T., Jung, B., Ko, Y.J., Kim, S.K., (2002) J. Am. Chem. Soc., 124, p. 12958
Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., Elhanine, M., (2005) J. Chem. Phys., 122, p. 074316
Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) Phys. Chem. Chem. Phys., 6, p. 2796
Gonzalez-Vazquez, J., Gonzalez, L., Samoylova, E., Schultz, T., (2009) Phys. Chem. Chem. Phys., 11, p. 3927
Busker, M., Nispel, M., Haber, T., Kleinermanns, K., Etinski, M., Fleig, T., (2008) ChemPhysChem, 9, p. 1570
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Improta, R., (2006) Chem. Phys. Lett., 429, p. 551
Improta, R., Barone, V., Lami, A., Santoro, F., (2009) J. Phys. Chem. B, 113, p. 14491
Asturiol, D., Lasorne, B., Robb, M.A., Blancafort, L., (2009) J. Phys. Chem. A, 113, p. 10211
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, p. 13238
Merchan, M., Gonzalez-Luque, R., Climent, T., Serrano-Andres, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Szymczak, J.J., Barbatti, M., Soo Hoo, J.T., Adkins, J.A., Windus, T.L., Nachtigallova, D., Lischka, A., (2009) J. Phys. Chem. A, 113, p. 12686
Hudock, H.R., Levine, B.G., Thompson, A.L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T.J., (2007) J. Phys. Chem. A, 111, p. 8500
Lan, Z., Fabiano, E., Thiel, W., (2009) J. Phys. Chem. B, 113, p. 3548
Picconi, D., Barone, V., Lami, A., Santoro, F., Improta, R., (2011) ChemPhysChem, 12, pp. 1957-1968
Dargiewicz, M., Biczysko, M., Improta, R., Barone, V., (2012) Phys. Chem. Chem. Phys., 14, pp. 8981-8989
Improta, R., (2008) Phys. Chem. Chem. Phys., 10, pp. 2656-2664
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theor. Comput., 2, p. 364
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167
Aquino, A.J.A.I., Nachtigallova, D., Hobza, P., Truhlar, D.G., Hattig, C., Lischka, H., (2011) J. Comput. Chem., 32, pp. 1217-1227
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Miertus, S., Scrocco, E., Tomasi, (1981) J. Chem. Phys., 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Improta, R., UV-Visible Absorption and Emission Energies in Condensed phase by PCM-TD-DFT methods (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems, pp. 39-76. , In
Barone, V. John Wiley & Sons: Chichester, U.K
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Onidas, D., Gustavsson, T., Lazzarotto, E., Markovitsi, D., (2007) J. Phys. Chem. B, 111, pp. 9644-9650
Avila Ferrer, F.J., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, p. 17007
Marcus, R.A., (1965) J. Chem. Phys., 43, p. 1261
Frisch, M.J., (2009) Gaussian 09, , Gaussian, Inc. Wallingford, CT
Tapavicza, E., Tavernelli, I., Rothlisberger, U., (2007) Phys. Rev. Lett., 98, p. 023001
Levine, B.G., Ko, C., Quenneville, J., Martinez, T.J., (2006) Mol. Phys., 104, p. 1039
Gonzales, L., Escudero, D., Serrano-Andres, L., (2012) ChemPhysChem, 13, pp. 28-51
Haiser, K., Fingerhut, B.P., Heil, K., Glas, A., Herzog, T.T., Pilles, B.M., Schreier, W.J., Carell, T., (2012) Angew. Chem. Int. Ed., 51, p. 408
Churchill, C.D.M., Wetmore, S.D., (2011) Phys. Chem. Chem. Phys., 13, pp. 16373-16383
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Schreiber, M., Silva, M.R.J., Sauer, S.P.A., Thiel, W., (2008) J. Chem. Phys., 128, p. 134110
Szalay, P.G., Watson, T., Perera, A., Lotrich, V.F., Bartlett, R.J., (2012) J. Phys. Chem. A, 116, pp. 6702-6710
Biemann, L., Kovalenko, S.A., Kleinermanns, K., Mahrwald, R., Markert, M., Improta, R., (2011) J. Am. Chem. Soc., 133, pp. 19664-19667
Burghardt, I., Hynes, J.T., (2006) J. Phys. Chem. A, 110, pp. 11411-11423
Laage, D., Burghardt, I., Hynes, T.J., Nonequilibrium Solvation and Conical Intersections (2007) Continuum Solvation Models in Chemical Physics: Theory and Application, p. 429. , In
Cammi, R. Mennucci, B. Wiley-VCH: Weinheim
Toniolo, A., Olsen, S., Manohar, L., Martnez, T.J., (2004) Faraday Discuss., 127, pp. 149-163
Yuan, S., Zhang, W., Liu, L., Dou, Y., Fang, W., Lo, G.V., (2011) J. Phys. Chem. A, 115, pp. 13291-13297
Taylor, J. S., (1994) Acc. Chem. Res., 27, p. 76
Schreier, W. J., Schrader, T. E., Kohler, F. O., Gilch, P., Crespo-Hernandez, C. E., Swaminathan, V. N., Carell, T., Kohler, B., (2007) Science, 315, p. 625
Schreier, W. J., Kubon, J., Regner, N., Haiser, K., Schrader, T. E., Zinth, W., Clivio, P., Gilch, P., (2009) J. Am. Chem. Soc., 131, p. 5038
Kwok, W. M., Ma, C., Phillips, D. L., (2008) J. Am. Chem. Soc., 130, pp. 5131-5139
Cuquerella, M. C., Lhiaubet-Vallet, V., Cadet, J., Miranda, M. A., (2012) Acc. Chem. Res., 45, pp. 1558-1570
Santini, G. P. H., Pakleza, C., Auffinger, P., Moriou, C., Favre, A., Clivio, P., Cognet, J. A., (2007) J. Phys. Chem. B, 111, pp. 9400-9409
Law, Y. K., Azadi, J., Crespo-Hernandez, C. E., Olmon, E., Kohler, B., (2008) Biophys. J., 94, p. 3590
Johnson, A. T., Wiest, O., (2007) J. Phys. Chem. B, 111, p. 14398
Serrano-Perez, J. J., Gonzalez-Ramirez, I., Coto, P. B., Merchan, M., Serrano-Andres, L., (2008) J. Phys. Chem. B, 112, p. 14096
Zhang, R. B., Eriksson, L. A., (2006) J. Phys. Chem. B, 110, pp. 7556-7562
Yang, Z. B., Zhang, R. B., Eriksson, L. A., (2011) Phys. Chem. Chem. Phys., 13, pp. 8961-8966
Varghese, A. J., Wang, S., (1967) Science, 156, p. 955
Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hernandez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2007) Proc. Nat. Acad. Sci. U. S. A., 104, p. 435
Kang, H., Lee, K. T., Jung, B., Ko, Y. J., Kim, S. K., (2002) J. Am. Chem. Soc., 124, p. 12958
Szymczak, J. J., Barbatti, M., Soo Hoo, J. T., Adkins, J. A., Windus, T. L., Nachtigallova, D., Lischka, A., (2009) J. Phys. Chem. A, 113, p. 12686
Hudock, H. R., Levine, B. G., Thompson, A. L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T. J., (2007) J. Phys. Chem. A, 111, p. 8500
Aquino, A. J. A. I., Nachtigallova, D., Hobza, P., Truhlar, D. G., Hattig, C., Lischka, H., (2011) J. Comput. Chem., 32, pp. 1217-1227
Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Avila Ferrer, F. J., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, p. 17007
Marcus, R. A., (1965) J. Chem. Phys., 43, p. 1261
Frisch, M. J., (2009) Gaussian 09, , Gaussian, Inc. Wallingford, CT
Levine, B. G., Ko, C., Quenneville, J., Martinez, T. J., (2006) Mol. Phys., 104, p. 1039
Churchill, C. D. M., Wetmore, S. D., (2011) Phys. Chem. Chem. Phys., 13, pp. 16373-16383
Szalay, P. G., Watson, T., Perera, A., Lotrich, V. F., Bartlett, R. J., (2012) J. Phys. Chem. A, 116, pp. 6702-6710
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.607, 5-year impact factor: 3.702
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84870975159&partnerID=40&md5=66f3a7972daddf06c1b7383394c03836
Keywords: Charge-Transfer Excited State, Cyclobutane Pyrimidine Dimers, Oxetanes, Photophysical, Photoproducts, Physical Effects, Polarizable Continuum Model, Quantum-Mechanical Study, Solvent Effects, Time-Dependent Dft, Aromatic Compounds, Charge Transfer, Continuum Mechanics, Density Functional Theory, Quantum Theory, Nucleotides, Drug Derivative, Thymine, Water, Article, Chemical Structure, Chemistry, Photochemistry, Molecular, Photochemical Processes, Time Factors,
Affiliations:
*** IBB - CNR ***
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture Biommagini (IBB-CNR), Via Mezzocannone 16, I-80134 Napoli, Italy
References:
Cadet, J., Vigny, P., (1990) The Photochemistry of Nucleic Acids, , In
Morrison, H. Wiley: New Yor
Taylor, J.S., (1994) Acc. Chem. Res., 27, p. 76
Schreier, W.J., Schrader, T.E., Kohler, F.O., Gilch, P., Crespo-Hernandez, C.E., Swaminathan, V.N., Carell, T., Kohler, B., (2007) Science, 315, p. 625
Schreier, W.J., Kubon, J., Regner, N., Haiser, K., Schrader, T.E., Zinth, W., Clivio, P., Gilch, P., (2009) J. Am. Chem. Soc., 131, p. 5038
Marguet, S., Markovitsi, D., (2005) J. Am. Chem. Soc., 127, p. 5780
Hariharan, M., Lewis, F.D., (2008) J. Am. Chem. Soc., 130, p. 11870
Pan, Z., Chen, J., Schreier, W.J., Kohler, B., Lewis, F.D., (2012) J. Phys. Chem. B, 116, pp. 698-704
Pan, Z., Hariharan, M., Arkin, J.D., Jalilov, A.S., McCullagh, M., Schatz, G.C., Lewis, F.D., (2011) J. Am. Chem. Soc., 133, pp. 20793-20798
Pan, Z., McCullagh, M., Schatz, G.C., Lewis, F.D., (2011) J. Phys. Chem. Lett., 2, p. 1432
Douki, T., Court, M., Sauvaigo, S., Odin, F., Cadet, J., (2000) J. Biol. Chem., 275, p. 11678
Kwok, W.M., Ma, C., Phillips, D.L., (2008) J. Am. Chem. Soc., 130, pp. 5131-5139
Cuquerella, M.C., Lhiaubet-Vallet, V., Cadet, J., Miranda, M.A., (2012) Acc. Chem. Res., 45, pp. 1558-1570
Bosca, F., Lhiaubet-Vallet, V., Cuquerella, M.C., Castell, J.V., Miranda, M.A., (2006) J. Am. Chem. Soc., 128, p. 63186319
Desnous, C., Babu, B.R., McIriou, C., Mayo, J.U.O., Favre, A., Wengel, J., Clivio, P., (2008) J. Am. Chem. Soc., 130, pp. 30-31
Santini, G.P.H., Pakleza, C., Auffinger, P., Moriou, C., Favre, A., Clivio, P., Cognet, J.A., (2007) J. Phys. Chem. B, 111, pp. 9400-9409
Ostrowski, T., Maurizot, J.-C., Adeline, M.-T., Fourrey, J.-L., Clivio, P., (2003) J. Org. Chem., 68, pp. 6502-6510
Lemaire, D., Ruzsicska, B.P., (1993) Photochem. Photobiol., 57, p. 755
Law, Y.K., Azadi, J., Crespo-Hernandez, C.E., Olmon, E., Kohler, B., (2008) Biophys. J., 94, p. 3590
Johnson, A.T., Wiest, O., (2007) J. Phys. Chem. B, 111, p. 14398
Hariharan, M., McCullagh, M., Schatz, G.C., Lewis, F.D., (2010) J. Am. Chem. Soc., 132, p. 12856
McCullagh, M., Hariharan, M., Lewis, F.D., Markovitsi, D., Douki, T., Schatz, G.C., (2010) J. Phys. Chem. B, 114, pp. 5215-5221
Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, pp. 11367-11374
Banyasz, A., Vaya, I., Changenet-Barret, P., Gustavsson, T., Douki, T., Markovitsi, D., (2011) J. Am. Chem. Soc., 133, pp. 5163-5165
Boggio-Pasqua, M., Groenhof, G., Schaefer, L.V., Grubmuller, H., Robb, M.A., (2007) J. Am. Chem. Soc., 129, p. 10996
Blancafort, L., Migani, A., (2007) J. Am. Chem. Soc., 129, pp. 14540-14541
Serrano-Perez, J.J., Gonzalez-Ramirez, I., Coto, P.B., Merchan, M., Serrano-Andres, L., (2008) J. Phys. Chem. B, 112, p. 14096
Climent, T., Gonzalez-Ramirez, I., Gonzalez-Luque, R., Merchan, M., Serrano-Andres, L., (2010) J. Phys. Chem. Lett., 1, pp. 2072-2076
Du, Q., Zhao, H., Song, D., Liu, K., Su, H., (2012) J. Phys. Chem. B, 116, pp. 11117-11123
Zhang, R.B., Eriksson, L.A., (2006) J. Phys. Chem. B, 110, pp. 7556-7562
Yang, Z.B., Zhang, R.B., Eriksson, L.A., (2011) Phys. Chem. Chem. Phys., 13, pp. 8961-8966
Varghese, A.J., Wang, S., (1967) Science, 156, p. 955
Banyasz, A., Douki, T., Improta, R., Gustavsson, T., Onidas, D., Vayá, I., Perron, M., Markovitsi, D., (2012) J. Am. Chem. Soc., 134, pp. 14834-14845
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernandez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, p. 2025
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, pp. 16312-16322
Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc. Nat. Acad. Sci. U.S.A., 104, p. 435
Kang, H., Lee, K.T., Jung, B., Ko, Y.J., Kim, S.K., (2002) J. Am. Chem. Soc., 124, p. 12958
Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., Elhanine, M., (2005) J. Chem. Phys., 122, p. 074316
Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) Phys. Chem. Chem. Phys., 6, p. 2796
Gonzalez-Vazquez, J., Gonzalez, L., Samoylova, E., Schultz, T., (2009) Phys. Chem. Chem. Phys., 11, p. 3927
Busker, M., Nispel, M., Haber, T., Kleinermanns, K., Etinski, M., Fleig, T., (2008) ChemPhysChem, 9, p. 1570
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Improta, R., (2006) Chem. Phys. Lett., 429, p. 551
Improta, R., Barone, V., Lami, A., Santoro, F., (2009) J. Phys. Chem. B, 113, p. 14491
Asturiol, D., Lasorne, B., Robb, M.A., Blancafort, L., (2009) J. Phys. Chem. A, 113, p. 10211
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, p. 13238
Merchan, M., Gonzalez-Luque, R., Climent, T., Serrano-Andres, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Szymczak, J.J., Barbatti, M., Soo Hoo, J.T., Adkins, J.A., Windus, T.L., Nachtigallova, D., Lischka, A., (2009) J. Phys. Chem. A, 113, p. 12686
Hudock, H.R., Levine, B.G., Thompson, A.L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T.J., (2007) J. Phys. Chem. A, 111, p. 8500
Lan, Z., Fabiano, E., Thiel, W., (2009) J. Phys. Chem. B, 113, p. 3548
Picconi, D., Barone, V., Lami, A., Santoro, F., Improta, R., (2011) ChemPhysChem, 12, pp. 1957-1968
Dargiewicz, M., Biczysko, M., Improta, R., Barone, V., (2012) Phys. Chem. Chem. Phys., 14, pp. 8981-8989
Improta, R., (2008) Phys. Chem. Chem. Phys., 10, pp. 2656-2664
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theor. Comput., 2, p. 364
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167
Aquino, A.J.A.I., Nachtigallova, D., Hobza, P., Truhlar, D.G., Hattig, C., Lischka, H., (2011) J. Comput. Chem., 32, pp. 1217-1227
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Miertus, S., Scrocco, E., Tomasi, (1981) J. Chem. Phys., 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Improta, R., UV-Visible Absorption and Emission Energies in Condensed phase by PCM-TD-DFT methods (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems, pp. 39-76. , In
Barone, V. John Wiley & Sons: Chichester, U.K
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Onidas, D., Gustavsson, T., Lazzarotto, E., Markovitsi, D., (2007) J. Phys. Chem. B, 111, pp. 9644-9650
Avila Ferrer, F.J., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, p. 17007
Marcus, R.A., (1965) J. Chem. Phys., 43, p. 1261
Frisch, M.J., (2009) Gaussian 09, , Gaussian, Inc. Wallingford, CT
Tapavicza, E., Tavernelli, I., Rothlisberger, U., (2007) Phys. Rev. Lett., 98, p. 023001
Levine, B.G., Ko, C., Quenneville, J., Martinez, T.J., (2006) Mol. Phys., 104, p. 1039
Gonzales, L., Escudero, D., Serrano-Andres, L., (2012) ChemPhysChem, 13, pp. 28-51
Haiser, K., Fingerhut, B.P., Heil, K., Glas, A., Herzog, T.T., Pilles, B.M., Schreier, W.J., Carell, T., (2012) Angew. Chem. Int. Ed., 51, p. 408
Churchill, C.D.M., Wetmore, S.D., (2011) Phys. Chem. Chem. Phys., 13, pp. 16373-16383
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Schreiber, M., Silva, M.R.J., Sauer, S.P.A., Thiel, W., (2008) J. Chem. Phys., 128, p. 134110
Szalay, P.G., Watson, T., Perera, A., Lotrich, V.F., Bartlett, R.J., (2012) J. Phys. Chem. A, 116, pp. 6702-6710
Biemann, L., Kovalenko, S.A., Kleinermanns, K., Mahrwald, R., Markert, M., Improta, R., (2011) J. Am. Chem. Soc., 133, pp. 19664-19667
Burghardt, I., Hynes, J.T., (2006) J. Phys. Chem. A, 110, pp. 11411-11423
Laage, D., Burghardt, I., Hynes, T.J., Nonequilibrium Solvation and Conical Intersections (2007) Continuum Solvation Models in Chemical Physics: Theory and Application, p. 429. , In
Cammi, R. Mennucci, B. Wiley-VCH: Weinheim
Toniolo, A., Olsen, S., Manohar, L., Martnez, T.J., (2004) Faraday Discuss., 127, pp. 149-163
Yuan, S., Zhang, W., Liu, L., Dou, Y., Fang, W., Lo, G.V., (2011) J. Phys. Chem. A, 115, pp. 13291-13297
Taylor, J. S., (1994) Acc. Chem. Res., 27, p. 76
Schreier, W. J., Schrader, T. E., Kohler, F. O., Gilch, P., Crespo-Hernandez, C. E., Swaminathan, V. N., Carell, T., Kohler, B., (2007) Science, 315, p. 625
Schreier, W. J., Kubon, J., Regner, N., Haiser, K., Schrader, T. E., Zinth, W., Clivio, P., Gilch, P., (2009) J. Am. Chem. Soc., 131, p. 5038
Kwok, W. M., Ma, C., Phillips, D. L., (2008) J. Am. Chem. Soc., 130, pp. 5131-5139
Cuquerella, M. C., Lhiaubet-Vallet, V., Cadet, J., Miranda, M. A., (2012) Acc. Chem. Res., 45, pp. 1558-1570
Santini, G. P. H., Pakleza, C., Auffinger, P., Moriou, C., Favre, A., Clivio, P., Cognet, J. A., (2007) J. Phys. Chem. B, 111, pp. 9400-9409
Law, Y. K., Azadi, J., Crespo-Hernandez, C. E., Olmon, E., Kohler, B., (2008) Biophys. J., 94, p. 3590
Johnson, A. T., Wiest, O., (2007) J. Phys. Chem. B, 111, p. 14398
Serrano-Perez, J. J., Gonzalez-Ramirez, I., Coto, P. B., Merchan, M., Serrano-Andres, L., (2008) J. Phys. Chem. B, 112, p. 14096
Zhang, R. B., Eriksson, L. A., (2006) J. Phys. Chem. B, 110, pp. 7556-7562
Yang, Z. B., Zhang, R. B., Eriksson, L. A., (2011) Phys. Chem. Chem. Phys., 13, pp. 8961-8966
Varghese, A. J., Wang, S., (1967) Science, 156, p. 955
Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hernandez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2007) Proc. Nat. Acad. Sci. U. S. A., 104, p. 435
Kang, H., Lee, K. T., Jung, B., Ko, Y. J., Kim, S. K., (2002) J. Am. Chem. Soc., 124, p. 12958
Szymczak, J. J., Barbatti, M., Soo Hoo, J. T., Adkins, J. A., Windus, T. L., Nachtigallova, D., Lischka, A., (2009) J. Phys. Chem. A, 113, p. 12686
Hudock, H. R., Levine, B. G., Thompson, A. L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T. J., (2007) J. Phys. Chem. A, 111, p. 8500
Aquino, A. J. A. I., Nachtigallova, D., Hobza, P., Truhlar, D. G., Hattig, C., Lischka, H., (2011) J. Comput. Chem., 32, pp. 1217-1227
Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Avila Ferrer, F. J., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, p. 17007
Marcus, R. A., (1965) J. Chem. Phys., 43, p. 1261
Frisch, M. J., (2009) Gaussian 09, , Gaussian, Inc. Wallingford, CT
Levine, B. G., Ko, C., Quenneville, J., Martinez, T. J., (2006) Mol. Phys., 104, p. 1039
Churchill, C. D. M., Wetmore, S. D., (2011) Phys. Chem. Chem. Phys., 13, pp. 16373-16383
Szalay, P. G., Watson, T., Perera, A., Lotrich, V. F., Bartlett, R. J., (2012) J. Phys. Chem. A, 116, pp. 6702-6710
Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study
We here report a fully quantum mechanical study of the main photochemical and photophysical decay routes in aqueous solution of thymine deoxy-dinucleotide (TpT- and TpTNa) and of its analogue locked in C3-endo puckering, characterizing five different representative backbone conformers and discussing the chemical physical effects modulating the yield of the different photoproducts. Our approach is based on time-dependent DFT calculations, using the last generation M052X functional, whereas solvent effects are included by means of the polarizable continuum model. Especially when at least one of the sugars adopts C3-endo puckering, a barrierless path on the bright ππ* excitons leads to the S1/S0 crossing region corresponding to the formation of cyclobutane pyrimidine dimer. Charge transfer excited states involving the transfer of an electron from the 5′ Thy toward the 3′ Thy are involved in the formation of the oxetane intermediate in the path leading to 6-4 pyrimidine pyrimidinone adducts. A non-negligible energy barrier is associated with this latter pathway, which is possible only when one of the two nucleotides adopts C2-endo puckering. Monomer-like decay pathways, involving ππ* or nπ* excited states localized on a single base, are shown to be operative also for loosely stacked bases. © 2012 American Chemical Society.
We here report a fully quantum mechanical study of the main photochemical and photophysical decay routes in aqueous solution of thymine deoxy-dinucleotide (TpT- and TpTNa) and of its analogue locked in C3-endo puckering, characterizing five different representative backbone conformers and discussing the chemical physical effects modulating the yield of the different photoproducts. Our approach is based on time-dependent DFT calculations, using the last generation M052X functional, whereas solvent effects are included by means of the polarizable continuum model. Especially when at least one of the sugars adopts C3-endo puckering, a barrierless path on the bright ππ* excitons leads to the S1/S0 crossing region corresponding to the formation of cyclobutane pyrimidine dimer. Charge transfer excited states involving the transfer of an electron from the 5′ Thy toward the 3′ Thy are involved in the formation of the oxetane intermediate in the path leading to 6-4 pyrimidine pyrimidinone adducts. A non-negligible energy barrier is associated with this latter pathway, which is possible only when one of the two nucleotides adopts C2-endo puckering. Monomer-like decay pathways, involving ππ* or nπ* excited states localized on a single base, are shown to be operative also for loosely stacked bases. © 2012 American Chemical Society.
Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study
Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study
Other filter: ([btitle,keywords] "Charge-Transfer Exci ...
Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (347 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
View Export to BibTeX Export to EndNote
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (331 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
View Export to BibTeX Export to 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 (364 views)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
View Export to BibTeX Export to EndNote
Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (258 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
View Export to BibTeX Export to EndNote
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (207 views)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
View Export to BibTeX Export to EndNote
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (347 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
View Export to BibTeX Export to EndNote
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (331 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
View Export to BibTeX Export to 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 (364 views)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
View Export to BibTeX Export to EndNote
Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (258 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
View Export to BibTeX Export to EndNote
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (207 views)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
View Export to BibTeX Export to EndNote
5 Records (5 excluding Abstracts).
Total impact factor: 23.55 (23.55 excluding Abstracts).
Total 5 year impact factor: 23.319 (23.319 excluding Abstracts).
Total impact factor: 23.55 (23.55 excluding Abstracts).
Total 5 year impact factor: 23.319 (23.319 excluding Abstracts).
274 views. Last view on Wednesday 06 July 2022, 19:26:21
ibb.cnr.it