The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (350 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Export to BibTeX Export to EndNote
Paper type: Journal Article, Research Support, Non-U. S. Gov'T,
Impact factor: 3.603, 5-year impact factor: 4.425
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-77957315378&partnerID=40&md5=ea9c1e0b3403a42e8d87b352dc5b5421
Keywords: Gas Absorption, Quantum Chemistry, Solutions, 6-Aminouracil, Absorption And Fluorescence Spectra, Aqueous Solutions, Close-In, Computational Studies, Conical Intersection, Emission Bands, Emission Properties, Energy Band, Excited-State Dynamics, Experimental Studies, Gasphase, Ground Electronic State, Plateau Region, Red-Shifted, Spectral Properties, Steady-State Absorption, Stokes Shift, Substituted Compounds, Substituted Uracils, Uracil Derivatives, Excited States, Models, Theoretical, Quantum Theory, Spectrometry, Thermodynamics, Analogs,
Affiliations:
*** IBB - CNR ***
Laboratoire Francis Perrin, CEA/DSM/IRAMIS/SPAM, CNRS URA 2453, 91191 Gif-sur-Yvette, France
Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcellí Domingo, S/n-Campus Sescelades, 43007 Tarragona, Spain
Istituto Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
Departament de Qu mica F sica i Inorg nica, Universitat Rovira i Virgili, Marcell Domingo, S/n-Campus Sescelades, 43007 Tarragona, Spain
References:
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 197
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
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem. Photobiol. Sci., 6, p. 717
Springer Verlag: Berlin, Heidelberg
Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, p. 2025
Miller, D.L., Weinstock, M.A., (1994) J. Am. Acad. Dermatol., 30, p. 774
Kraemer, K.H., (1997) Proc. Natl. Acad. Sci. U.S.A., 94, p. 11
Matsumura, Y., Ananthaswamy, H.N., (2002) Front. Biosci., 7, p. 765
Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, pp. E7
Hare, P.M., Crespo-Hernández, C.E., Kohler, B., (2007) Proc. Natl. Acad. Sci. U.S.A., 104, p. 435
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
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, p. 12843
Busker, M., Nispel, M., Haber, T., Kleinermanns, K., Etinski, M., Fleig, T., (2008) ChemPhysChem, 9, p. 1570
Billinghurst, B.E., Yeung, R., Loppnow, G.R., (2006) J. Phys. Chem. A, 110, p. 6185
Peticolas, W.R., Iii., R.T., (1995) J. Comput. Chem., 16, p. 1261
Rush, T., Peticolas, W.L., (1995) J. Phys. Chem., 99, p. 14647
Fodor, S.P.A., Fava, R.P., Hays, T.R., Spiro, T.G., (1985) J. Am. Chem. Soc., 107, p. 1520
He, Y., Wu, C., Kong, W., (2003) J. Phys. Chem. A, 107, p. 5145
Kang, H., Lee, K.T., Jung, B., Ko, Y.J., Kim, S.K., (2002) J. Am. Chem. Soc., 124, p. 12958
Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) Phys. Chem. Chem. Phys., 6, p. 2796
Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., Elhanine, M., (2005) J. Chem. Phys., 122. , 074316
Karunakaran, V., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, p. 5839
Lorentzon, J., Fülscher, M.P., Roos, B.O., (1995) J. Am. Chem. Soc., 117, p. 9265
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-Andres, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Climent, T., Gonzalez-Luque, R., Merchán, M., Serrano-Andres, L., (2007) Chem. Phys. Lett., 441, p. 327
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 16312
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
Zechmann, G., Barbatti, M., (2008) J. Phys. Chem. A, 112, p. 8273
Szymczak, J.J., Barbatti, M., Hoo, J.T.S., Adkins, J.A., Windus, T.L., Nachtigallova, D., Lischka, H., (2009) J. Phys. Chem. A, 113, p. 12686
Lan, Z.G., Fabiano, E., Thiel, W., (2009) J. Phys. Chem. B, 113, p. 3548
Epifanovsky, E., Kowalski, K., Fan, P.D., Valiev, M., Matsika, S., Krylov, A.I., (2008) J. Phys. Chem. A, 112, p. 9983
Yoshikawa, A., Matsika, S., (2008) Chem. Phys., 347, p. 393
Ludwig, V., Coutinho, K., Canuto, S., (2007) Phys. Chem. Chem. Phys., 9, p. 4907
Zazza, C., Amadei, A., Sanna, N., Grandi, A., Chillemi, G., Di Nola, A., Dabramo, M., Aschi, M., (2006) Phys. Chem. Chem. Phys., 8, p. 1385
Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, p. 14320
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, p. 10769
Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., Robb, M.A., (2002) J. Am. Chem. Soc., 124, p. 6818
Hudock, H.R., Martinez, T.J., (2008) ChemPhysChem, 9, p. 2486
Zgierski, M.Z., Patchkovskii, S., Fujiwara, T., Lim, E.C., (2005) J. Phys. Chem. A, 109, p. 9384
Improta, R., Santoro, F., Barone, V., Lami, A., (2009) J. Phys. Chem. A, 113, p. 15346
Bányász, Á., Gustavsson, T., Keszei, E., Improta, R., Markovitsi, D., (2008) Photochem. Photobiol. Sci., 7, p. 765
Miertus, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127. , 074504
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Ernzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 111, p. 911
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys., 123, p. 062206
Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126. , 084509
Barone, F., Bonincontro, A., Mazzei, F., Minoprio, A., Pedone, F., (1995) Photochem. Photobiol., 61, p. 61
Jimenez, R., Fleming, G.R., Kumar, P.V., Maroncelli, M., (1994) Nature, 369, p. 471
Frisch, M.J., (2007) Gaussian Development Version, , Revision F.02
Gaussian, Inc.: Wallingford, CT
Bearpark, M.J., Robb, M.A., Schlegel, H.B., (1994) Chem. Phys. Lett., 223, p. 269
Karlstrom, G., (2003) Comput. Mater. Sci., 28, p. 222
Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, p. 11367
Angeli, C., (2009) J. Comput. Chem., 30, p. 1319
Angeli, C., (2010) Int. J. Quantum Chem., 2436, p. 110
Angeli, C., Improta, R., Santoro, F., (2009) J. Chem. Phys., 130, p. 174307
Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, p. 197
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
Miller, D. L., Weinstock, M. A., (1994) J. Am. Acad. Dermatol., 30, p. 774
Kraemer, K. H., (1997) Proc. Natl. Acad. Sci. U. S. A., 94, p. 11
Hare, P. M., Crespo-Hern ndez, C. E., Kohler, B., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, p. 435
Billinghurst, B. E., Yeung, R., Loppnow, G. R., (2006) J. Phys. Chem. A, 110, p. 6185
Peticolas, W. R., Iii., R. T., (1995) J. Comput. Chem., 16, p. 1261
Fodor, S. P. A., Fava, R. P., Hays, T. R., Spiro, T. G., (1985) J. Am. Chem. Soc., 107, p. 1520
Kang, H., Lee, K. T., Jung, B., Ko, Y. J., Kim, S. K., (2002) J. Am. Chem. Soc., 124, p. 12958
Lorentzon, J., F lscher, M. P., Roos, B. O., (1995) J. Am. Chem. Soc., 117, p. 9265
Merch n, M., Gonzalez-Luque, R., Climent, T., Serrano-Andres, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J. Phys. Chem. B, 110, p. 26471
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
Szymczak, J. J., Barbatti, M., Hoo, J. T. S., Adkins, J. A., Windus, T. L., Nachtigallova, D., Lischka, H., (2009) J. Phys. Chem. A, 113, p. 12686
Lan, Z. G., Fabiano, E., Thiel, W., (2009) J. Phys. Chem. B, 113, p. 3548
Hudock, H. R., Martinez, T. J., (2008) ChemPhysChem, 9, p. 2486
Zgierski, M. Z., Patchkovskii, S., Fujiwara, T., Lim, E. C., (2005) J. Phys. Chem. A, 109, p. 9384
B ny sz, ., Gustavsson, T., Keszei, E., Improta, R., Markovitsi, D., (2008) Photochem. Photobiol. Sci., 7, p. 765
Yanai, T., Tew, D. P., Handy, N. C., (2004) Chem. Phys. Lett., 393, p. 51
Frisch, M. J., (2007) Gaussian Development Version, , Revision F. 02
Bearpark, M. J., Robb, M. A., Schlegel, H. B., (1994) Chem. Phys. Lett., 223, p. 269
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Export to BibTeX Export to EndNote
Paper type: Journal Article, Research Support, Non-U. S. Gov'T,
Impact factor: 3.603, 5-year impact factor: 4.425
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-77957315378&partnerID=40&md5=ea9c1e0b3403a42e8d87b352dc5b5421
Keywords: Gas Absorption, Quantum Chemistry, Solutions, 6-Aminouracil, Absorption And Fluorescence Spectra, Aqueous Solutions, Close-In, Computational Studies, Conical Intersection, Emission Bands, Emission Properties, Energy Band, Excited-State Dynamics, Experimental Studies, Gasphase, Ground Electronic State, Plateau Region, Red-Shifted, Spectral Properties, Steady-State Absorption, Stokes Shift, Substituted Compounds, Substituted Uracils, Uracil Derivatives, Excited States, Models, Theoretical, Quantum Theory, Spectrometry, Thermodynamics, Analogs,
Affiliations:
*** IBB - CNR ***
Laboratoire Francis Perrin, CEA/DSM/IRAMIS/SPAM, CNRS URA 2453, 91191 Gif-sur-Yvette, France
Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcellí Domingo, S/n-Campus Sescelades, 43007 Tarragona, Spain
Istituto Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
Departament de Qu mica F sica i Inorg nica, Universitat Rovira i Virgili, Marcell Domingo, S/n-Campus Sescelades, 43007 Tarragona, Spain
References:
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 197
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
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem. Photobiol. Sci., 6, p. 717
Springer Verlag: Berlin, Heidelberg
Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, p. 2025
Miller, D.L., Weinstock, M.A., (1994) J. Am. Acad. Dermatol., 30, p. 774
Kraemer, K.H., (1997) Proc. Natl. Acad. Sci. U.S.A., 94, p. 11
Matsumura, Y., Ananthaswamy, H.N., (2002) Front. Biosci., 7, p. 765
Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, pp. E7
Hare, P.M., Crespo-Hernández, C.E., Kohler, B., (2007) Proc. Natl. Acad. Sci. U.S.A., 104, p. 435
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
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, p. 12843
Busker, M., Nispel, M., Haber, T., Kleinermanns, K., Etinski, M., Fleig, T., (2008) ChemPhysChem, 9, p. 1570
Billinghurst, B.E., Yeung, R., Loppnow, G.R., (2006) J. Phys. Chem. A, 110, p. 6185
Peticolas, W.R., Iii., R.T., (1995) J. Comput. Chem., 16, p. 1261
Rush, T., Peticolas, W.L., (1995) J. Phys. Chem., 99, p. 14647
Fodor, S.P.A., Fava, R.P., Hays, T.R., Spiro, T.G., (1985) J. Am. Chem. Soc., 107, p. 1520
He, Y., Wu, C., Kong, W., (2003) J. Phys. Chem. A, 107, p. 5145
Kang, H., Lee, K.T., Jung, B., Ko, Y.J., Kim, S.K., (2002) J. Am. Chem. Soc., 124, p. 12958
Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) Phys. Chem. Chem. Phys., 6, p. 2796
Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., Elhanine, M., (2005) J. Chem. Phys., 122. , 074316
Karunakaran, V., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, p. 5839
Lorentzon, J., Fülscher, M.P., Roos, B.O., (1995) J. Am. Chem. Soc., 117, p. 9265
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-Andres, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Climent, T., Gonzalez-Luque, R., Merchán, M., Serrano-Andres, L., (2007) Chem. Phys. Lett., 441, p. 327
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 16312
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
Zechmann, G., Barbatti, M., (2008) J. Phys. Chem. A, 112, p. 8273
Szymczak, J.J., Barbatti, M., Hoo, J.T.S., Adkins, J.A., Windus, T.L., Nachtigallova, D., Lischka, H., (2009) J. Phys. Chem. A, 113, p. 12686
Lan, Z.G., Fabiano, E., Thiel, W., (2009) J. Phys. Chem. B, 113, p. 3548
Epifanovsky, E., Kowalski, K., Fan, P.D., Valiev, M., Matsika, S., Krylov, A.I., (2008) J. Phys. Chem. A, 112, p. 9983
Yoshikawa, A., Matsika, S., (2008) Chem. Phys., 347, p. 393
Ludwig, V., Coutinho, K., Canuto, S., (2007) Phys. Chem. Chem. Phys., 9, p. 4907
Zazza, C., Amadei, A., Sanna, N., Grandi, A., Chillemi, G., Di Nola, A., Dabramo, M., Aschi, M., (2006) Phys. Chem. Chem. Phys., 8, p. 1385
Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, p. 14320
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, p. 10769
Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., Robb, M.A., (2002) J. Am. Chem. Soc., 124, p. 6818
Hudock, H.R., Martinez, T.J., (2008) ChemPhysChem, 9, p. 2486
Zgierski, M.Z., Patchkovskii, S., Fujiwara, T., Lim, E.C., (2005) J. Phys. Chem. A, 109, p. 9384
Improta, R., Santoro, F., Barone, V., Lami, A., (2009) J. Phys. Chem. A, 113, p. 15346
Bányász, Á., Gustavsson, T., Keszei, E., Improta, R., Markovitsi, D., (2008) Photochem. Photobiol. Sci., 7, p. 765
Miertus, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127. , 074504
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Ernzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 111, p. 911
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys., 123, p. 062206
Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126. , 084509
Barone, F., Bonincontro, A., Mazzei, F., Minoprio, A., Pedone, F., (1995) Photochem. Photobiol., 61, p. 61
Jimenez, R., Fleming, G.R., Kumar, P.V., Maroncelli, M., (1994) Nature, 369, p. 471
Frisch, M.J., (2007) Gaussian Development Version, , Revision F.02
Gaussian, Inc.: Wallingford, CT
Bearpark, M.J., Robb, M.A., Schlegel, H.B., (1994) Chem. Phys. Lett., 223, p. 269
Karlstrom, G., (2003) Comput. Mater. Sci., 28, p. 222
Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, p. 11367
Angeli, C., (2009) J. Comput. Chem., 30, p. 1319
Angeli, C., (2010) Int. J. Quantum Chem., 2436, p. 110
Angeli, C., Improta, R., Santoro, F., (2009) J. Chem. Phys., 130, p. 174307
Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, p. 197
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
Miller, D. L., Weinstock, M. A., (1994) J. Am. Acad. Dermatol., 30, p. 774
Kraemer, K. H., (1997) Proc. Natl. Acad. Sci. U. S. A., 94, p. 11
Hare, P. M., Crespo-Hern ndez, C. E., Kohler, B., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, p. 435
Billinghurst, B. E., Yeung, R., Loppnow, G. R., (2006) J. Phys. Chem. A, 110, p. 6185
Peticolas, W. R., Iii., R. T., (1995) J. Comput. Chem., 16, p. 1261
Fodor, S. P. A., Fava, R. P., Hays, T. R., Spiro, T. G., (1985) J. Am. Chem. Soc., 107, p. 1520
Kang, H., Lee, K. T., Jung, B., Ko, Y. J., Kim, S. K., (2002) J. Am. Chem. Soc., 124, p. 12958
Lorentzon, J., F lscher, M. P., Roos, B. O., (1995) J. Am. Chem. Soc., 117, p. 9265
Merch n, M., Gonzalez-Luque, R., Climent, T., Serrano-Andres, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J. Phys. Chem. B, 110, p. 26471
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
Szymczak, J. J., Barbatti, M., Hoo, J. T. S., Adkins, J. A., Windus, T. L., Nachtigallova, D., Lischka, H., (2009) J. Phys. Chem. A, 113, p. 12686
Lan, Z. G., Fabiano, E., Thiel, W., (2009) J. Phys. Chem. B, 113, p. 3548
Hudock, H. R., Martinez, T. J., (2008) ChemPhysChem, 9, p. 2486
Zgierski, M. Z., Patchkovskii, S., Fujiwara, T., Lim, E. C., (2005) J. Phys. Chem. A, 109, p. 9384
B ny sz, ., Gustavsson, T., Keszei, E., Improta, R., Markovitsi, D., (2008) Photochem. Photobiol. Sci., 7, p. 765
Yanai, T., Tew, D. P., Handy, N. C., (2004) Chem. Phys. Lett., 393, p. 51
Frisch, M. J., (2007) Gaussian Development Version, , Revision F. 02
Bearpark, M. J., Robb, M. A., Schlegel, H. B., (1994) Chem. Phys. Lett., 223, p. 269
The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study
A detailed experimental and computational study of the absorption and fluorescence spectra of 5-aminouracil (5 AU) and 6-aminouracil (6 AU) in aqueous solution is reported. The lowest energy band of the steady-state absorption spectra of 5 AU is considerably red-shifted, noticeably less intense, and broader than its counterpart in uracil (U). On the contrary, the 6 AU lowest energy absorption peak is close in energy to that of U, but it is much narrower and the transition is much more intense. The emission properties of 5 AU, 6 AU, and U are also very different. Both amino-substituted compounds exhibit indeed a much larger Stokes shift as compared to U, and the emission band of 5 AU is much narrower than that of 6 AU. Those features are fully rationalized with the help of PCM/TD-PBE0 calculations in aqueous solution and MS-CASPT2/CASSCF calculations in the gas phase. A stable minimum on the potential energy surface of the lowest energy bright state is found for 5 AU, both in the gas phase and in aqueous solution. For 6 AU a barrierless path leads to the conical intersection with the ground electronic state, but a nonplanar plateau region is predicted in aqueous solution, which is responsible for the very large Stokes shift. Some general considerations on the excited-state dynamics of uracil derivatives are also reported. © 2010 American Chemical Society.
A detailed experimental and computational study of the absorption and fluorescence spectra of 5-aminouracil (5 AU) and 6-aminouracil (6 AU) in aqueous solution is reported. The lowest energy band of the steady-state absorption spectra of 5 AU is considerably red-shifted, noticeably less intense, and broader than its counterpart in uracil (U). On the contrary, the 6 AU lowest energy absorption peak is close in energy to that of U, but it is much narrower and the transition is much more intense. The emission properties of 5 AU, 6 AU, and U are also very different. Both amino-substituted compounds exhibit indeed a much larger Stokes shift as compared to U, and the emission band of 5 AU is much narrower than that of 6 AU. Those features are fully rationalized with the help of PCM/TD-PBE0 calculations in aqueous solution and MS-CASPT2/CASSCF calculations in the gas phase. A stable minimum on the potential energy surface of the lowest energy bright state is found for 5 AU, both in the gas phase and in aqueous solution. For 6 AU a barrierless path leads to the conical intersection with the ground electronic state, but a nonplanar plateau region is predicted in aqueous solution, which is responsible for the very large Stokes shift. Some general considerations on the excited-state dynamics of uracil derivatives are also reported. © 2010 American Chemical Society.
The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study
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The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study
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View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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Impact Factor: 3.471
View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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Santoro F, Barone V, Improta R
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Impact Factor: 8.58
View Export to BibTeX Export to EndNote
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Improta R, Berisio R, Vitagliano L
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Impact Factor: 3.115
View Export to BibTeX Export to EndNote
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Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
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Impact Factor: 2.172
View Export to BibTeX Export to EndNote
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (315 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
View Export to BibTeX Export to EndNote
Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (379 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
View Export to BibTeX Export to EndNote
Berisio R, Granata V, Vitagliano L, Zagari A
* Imino acids and collagen triple helix stability: Characterization of collagen-like polypeptides containing Hyp-Hyp-Gly sequence repeats (438 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Sep 22; 126(37): 11402-11403.
Impact Factor: 6.903
View Export to BibTeX Export to EndNote
27 Records (26 excluding Abstracts).
Total impact factor: 126.378 (123.219 excluding Abstracts).
Total 5 year impact factor: 135.904 (133.067 excluding Abstracts).
Total impact factor: 126.378 (123.219 excluding Abstracts).
Total 5 year impact factor: 135.904 (133.067 excluding Abstracts).
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