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The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (44 views)

Santoro F, Barone V, Lami A, Improta R

Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.

Abstract
The excited-state behavior in the Franck-Condon (FC) region of the d(ApG) and d(GpA) dinucleoside monophosphate (A = adenine, G = guanine) is investigated in aqueous solution by means of time-dependent Density Functional Calculations, including solvent effects by the Polarizable Continuum Model and using three different functionals, i.e. PBE0, M052X, and CAM-B3LYP. Our analysis, focussed mainly on the two stacked dimers formed by 9-methyl-adenine and 9-methyl-guanine in the same arrangement as in the B structure of DNA (AG and GA), provides absorption and ECD spectra in very good agreement with their experimental counterparts. The sequence dependence of the dinucleoside excited-state properties is fully reproduced and it is explained on the grounds of the different interactions among the nucleobases' frontier orbitals existing in AG and GA. Our calculations predict that the 9Me-G → 9Me-A charge transfer (CT) excited state is, at least, as stable as the lowest energy bright state of the dimers and that it is more stable than the intra-strand CT state in the (9Me-A)2 stacked dimer. On the other hand, in AG and GA the 9Me-G → 9Me-A CT state is significantly coupled to the dimer bright excited states and deviations from the decay rate predicted on the ground of the Marcus Theory are possible. © 2010 The Owner Societies.

Affiliations ▼
*** IBB - CNR Affiliation

Istituto per i Processi Chimico-Fisici Del CNR, Area della Ricerca Del CNR, Via Moruzzi, 1, I-56124 Pisa, Italy

Scuola Normale Superiore di Pisa, P.zza dei Cavalieri 7, I-56126 Pisa, Italy

IBB-CNR, Via Mezzocannone 16, I-80134 Napoli, Italy

INSTM-Village, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy

Details ▼
Impact factor: 4.198, 5-year impact factor: 4.023

Paper type: Journal Article,

Keywords: Adenine, Guanine, Water, Article, Chemistry, Dimerization, Quantum Theory,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-77951951282&partnerID=40&md5=58cacf41e0f9720b0b1625c8cbffafb2

References ▼
Watson, J.D., Crick, F.H.C., (1953) Nature, 171, pp. 737-73

Meselson, F., Stahl, F.W., (1958) Proc. Natl. Acad. Sci. U. S. A., 44, pp. 671-682

Tinoco Jr., I., (1960) J. Am. Chem. Soc., 82, p. 4785

Rich, A., Tinoco Jr., I., (1960) J. Am. Chem. Soc., 82, pp. 6409-6411

Clark, L.B., Peschel, G.G., Tinoco Jr., I., (1965) J. Phys. Chem., 69, pp. 3615-3618

Warshaw, M.Y., Tinoco Jr., I., (1965) J. Mol. Biol., 13, pp. 54-77

Warshaw, M.Y., Bush, C.A., Tinoco Jr., I., (1965) Biochem. Biophys. Res. Commun., 18, pp. 633-688

Eisinger, J., Guéron, M., Shulman, R.G., Yamane, T., (1966) Proc. Natl. Acad. Sci. U. S. A., 55, p. 1015

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.M., (2002) Front. Biosci., 7, pp. 765-83

Nordlund, T.M., (2007) Photochem. Photobiol., 83, pp. 625-636

Porathi, D., Cuniberti, G., Di Felice, R., (2004) Top. Curr. Chem., 237, pp. 183-227

Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 1977

Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernadez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 217-47

Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, p. 7

Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem. Photobiol. Sci., 6, p. 717

Onidas, D., Gustavsson, T., Lazzarotto, E., Markovitsi, D., (2007) J. Phys. Chem. B, 111, p. 9644

Markovitsi, D., Onidas, D., Gustavsson, T., Talbot, F., Lazzarotto, E., (2005) J. Am. Chem. Soc., 127, pp. 17130-17131

Schwalb, N.K., Temps, F., (2008) Science, 322, pp. 243-245

Takaya, T., Su, C., De La Harpe, K., Crespo-Hernńdez, C.E., Kohler, B., (2008) Proc. Natl. Acad. Sci. U. S. A., 105, pp. 10285-10290

Miannay, F.-A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, pp. 14574-14575

Schultz, T., Samoylova, E., Radloff, W., Hertel, I.V., Sobolewski, A.L., Domcke, W., (2004) Science, 306, pp. 1765-1768

Schwalb, N., Temps, F., (2007) J. Am. Chem. Soc., 129, pp. 9272-9273

Tonzani, S., Schatz, G.C., (2008) J. Am. Chem. Soc., 130, pp. 7607-7612

Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922

Bittner, E.R., (2006) J. Chem. Phys., 125, p. 094909

Starikov, E.B., (2003) Philos. Mag. Lett., 83, pp. 699-708

Starikov, E.B., Cuniberti, G., Tanaka, S., (2009) J. Phys. Chem. B, 113, pp. 10428-10435

Serrano-Andrés, L., Merchán, M., Borin, A.C., (2006) Proc. Natl. Acad. Sci. U. S. A., 103, p. 8691

Blancafort, L., (2006) J. Am. Chem. Soc., 128, pp. 210-219

Perun, S., Sobolewski, A.L., Domcke, W., (2005) J. Am. Chem. Soc., 127, pp. 6257-6265

Yamazaki, S., Domcke, W., (2008) J. Phys. Chem. A, 112, pp. 7090-7097

Shukla, M.K., Leszczynski, J., (2008) J. Phys. Chem. B, 112, pp. 5139-5152

Olaso-González, G., Merchán, M., Serrano-Andrés, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377

Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 16312

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

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, pp. 10769-10772

Karunakaran, V., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, pp. 5839-5850

Improta, R., Santoro, F., Barone, V., Lami, A., (2009) J. Phys. Chem. A, 113, p. 15346

(1995) Recent Advances in Density Functional Methods, Ed., , M. E. Casida and D. P. Chong, World Scientific, Singapore

Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158

Ernzerhof, 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

Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167

Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364

Yanai, T., Tew, D.B., 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

Miertu, 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., Benzi, C., Barone, V., (2001) J. Am. Chem. Soc., 123, p. 12568

Improta, R., Mele, F., Crescenzi, O., Benzi, C., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 7857

Langella, E., Improta, R., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 11531

Cossi, M., Rega, N., Scalmani, G., Barone, V., (2001) J. Chem. Phys., 114, p. 5691

Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708

Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513

Improta, R., Frisch, M.J., Scalmani, G., Barone, V., (2007) J. Chem. Phys., 127, p. 74504

Jalkanen, K.J., Degtyarenko, I.M., Nieminen, R.M., Cao, X., Nafie, L.A., Zhu, F., Barron, L.D., (2008) Theor. Chem. Acc., 119, pp. 191-210

Jalkanen, K.J., Nieminen, R.M., Frimand, K., Bohr, J., Bohr, H., Wade, R.C., Tajkhorshid, E., Suhai, S., (2001) Chem. Phys., 265, pp. 125-151

Han, W.-G., Jalkanen, K.J., Elstner, M., Suhai, S., (1998) J. Phys. Chem. B, 102, pp. 2587-2602

Holmén, A., Broo, A., Albinsson, B., Nordén, B., (1997) J. Am. Chem. Soc., 119, p. 12240

Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, p. 11367

Damha, M.J., Ogilvie, K.K., (1988) Biochemistry, 27, pp. 6403-6416

Sussman, J.L., Barzilay, I., Keren-Zur, M., Lapidot, Y., (1973) Biochim. Biophys. Acta, Nucleic Acids Protein Synth., 308, p. 189

Lee, C.-H., Ezra, F.S., Kondo, N.S., Danyluk, S.S., Sarma, R.M., (1976) Biochemistry, 15, pp. 3627-3629

Vokáová, Z., Budínský, M., Rosenberg, I., Schneider, B., Poner, J., Sychrovský, V., (2009) J. Phys. Chem. B, 113, pp. 1182-1191

Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009

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

Lin, N., Santoro, F., Zhao, X., Rizzo, A., Barone, V., (2008) J. Phys. Chem. A, 112, p. 12401

Lin, N., Luo, Y., Santoro, F., Zhao, X., Rizzo, A., (2008) Chem. Phys. Lett., 464, pp. 144-149

Nafie, L.A., (1996) Chem. Phys., 205, pp. 309-322

Vargek, M., Freedman, T.B., Lee, E., Nafie, L.A., (1998) Chem. Phys. Lett., 287, pp. 359-364

Nafie, L.A., (2008) Theor. Chem. Acc., 119, pp. 39-55

Rudolph, M., Autschbach, J., (2008) Chirality, 20, pp. 995-1008

Frisch, M.J., (2009) GAUSSIAN 09, Revision A.02, , Gaussian Inc., Wallingford CT

Li, X., Cai, Z., Sevilla, M.D., (2002) J. Phys. Chem. A, 106, pp. 1596-1603

Watson, J. D., Crick, F. H. C., (1953) Nature, 171, pp. 737-73

Clark, L. B., Peschel, G. G., Tinoco Jr., I., (1965) J. Phys. Chem., 69, pp. 3615-3618

Warshaw, M. Y., Tinoco Jr., I., (1965) J. Mol. Biol., 13, pp. 54-77

Warshaw, M. Y., Bush, C. A., Tinoco Jr., I., (1965) Biochem. Biophys. Res. Commun., 18, pp. 633-688

Eisinger, J., Gu ron, M., Shulman, R. G., Yamane, T., (1966) Proc. Natl. Acad. Sci. U. S. A., 55, p. 1015

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

Nordlund, T. M., (2007) Photochem. Photobiol., 83, pp. 625-636

Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, p. 1977

Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hernadez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 217-47

Schwalb, N. K., Temps, F., (2008) Science, 322, pp. 243-245

Miannay, F. -A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, pp. 14574-14575

Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922

Bittner, E. R., (2006) J. Chem. Phys., 125, p. 094909

Starikov, E. B., (2003) Philos. Mag. Lett., 83, pp. 699-708

Starikov, E. B., Cuniberti, G., Tanaka, S., (2009) J. Phys. Chem. B, 113, pp. 10428-10435

Serrano-Andr s, L., Merch n, M., Borin, A. C., (2006) Proc. Natl. Acad. Sci. U. S. A., 103, p. 8691

Shukla, M. K., Leszczynski, J., (2008) J. Phys. Chem. B, 112, pp. 5139-5152

Olaso-Gonz lez, G., Merch n, M., Serrano-Andr s, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377

(1995) Recent Advances in Density Functional Methods, Ed., , M. E. Casida and D. P. Chong, World Scientific, Singapore

Yanai, T., Tew, D. B., Handy, N. C., (2004) Chem. Phys. Lett., 393, p. 51

Jalkanen, K. J., Degtyarenko, I. M., Nieminen, R. M., Cao, X., Nafie, L. A., Zhu, F., Barron, L. D., (2008) Theor. Chem. Acc., 119, pp. 191-210

Jalkanen, K. J., Nieminen, R. M., Frimand, K., Bohr, J., Bohr, H., Wade, R. C., Tajkhorshid, E., Suhai, S., (2001) Chem. Phys., 265, pp. 125-151

Han, W. -G., Jalkanen, K. J., Elstner, M., Suhai, S., (1998) J. Phys. Chem. B, 102, pp. 2587-2602

Holm n, A., Broo, A., Albinsson, B., Nord n, B., (1997) J. Am. Chem. Soc., 119, p. 12240

Damha, M. J., Ogilvie, K. K., (1988) Biochemistry, 27, pp. 6403-6416

Sussman, J. L., Barzilay, I., Keren-Zur, M., Lapidot, Y., (1973) Biochim. Biophys. Acta, Nucleic Acids Protein Synth., 308, p. 189

Lee, C. -H., Ezra, F. S., Kondo, N. S., Danyluk, S. S., Sarma, R. M., (1976) Biochemistry, 15, pp. 3627-3629

Vok ov, Z., Bud nsk, M., Rosenberg, I., Schneider, B., Poner, J., Sychrovsk, V., (2009) J. Phys. Chem. B, 113, pp. 1182-1191

Nafie, L. A., (1996) Chem. Phys., 205, pp. 309-322

Nafie, L. A., (2008) Theor. Chem. Acc., 119, pp. 39-55

Frisch, M. J., (2009) GAUSSIAN 09, Revision A. 02, , Gaussian Inc., Wallingford CT


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* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (58 views)
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.

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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 6.687 (6.687 excluding Abstracts and Conferences).
Total 5-year impact factor: 6.91 (6.91 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] ADENINE AND [btitle, keywords, abstract] GUANINE AND [btitle, keywords, abstract] WATER)) AND NOT [id] = 8961



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