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Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (44 views)

Dargiewicz M, Biczysko M, Improta R, Barone V

Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.

Time-Dependent Density Functional Theory (TD-DFT) computations, with M05-2X and PBE0 functionals, have been employed for a detailed study of the Electron-Driven Proton-Transfer (PT) processes in an Adenine-Thymine Watson-Crick Base Pair in the gas phase and in solution, with the bulk solvent described by the polarizable continuum model. In the gas phase, TD-DFT computations predict that the Adenine → Thymine Charge Transfer (CT) excited state undergoes a barrierless PT reaction, in agreement with CC2 computations (S. Perun, A. Sobolewski, W. Domcke, J. Phys. Chem. A, 2006, 110, 9031.). The good agreement between the TD-DFT approach and CC2 results validates the former for the studies of excited state properties, excited state proton transfer reaction, and deactivation mechanisms in the DNA base pairs. Next, it is shown that inclusion of solvent effects significantly influences the possibility of both barrier-less excited state proton transfer and radiation-less deactivation through conical intersection with the ground state, affecting the energy of the CT excited state in the Franck-Condon region, the energy barrier associated to the PT process and the energy gap with the ground electronic state. These findings clearly indicate that environmental effects, with a special attention to proper treatment of dynamical solvation effects, have to be included for reliable computational analysis of photophysical and photochemical processes occurring in condensed phases. © 2012 the Owner Societies.

Affiliations ▼
*** IBB - CNR Affiliation

Dipartimento di Chimica Paolo Corradini, INSTM Village, Complesso Univ. Monte S. Angelo, via Cintia, 80126 Napoli, Italy

Center for Nanotechnology Innovation at NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, I-56127 Pisa, Italy

Istituto Biostrutture e Bioimmagini-CNRs, Via Mezzocannone 16, 80134 Napoli, Italy

Scuola Normale Superiore, piazza dei Cavalieri 7, 56126 Pisa, Italy

Details ▼
Impact factor: 3.829, 5-year impact factor: 3.976

Paper type: Journal Article,

Keywords: Adenine, Proton, Solvent, Thymine, Article, Base Pairing, Chemical Structure, Chemistry, Electron, Quantum Theory, Gases, Models, Molecular,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84862292644&partnerID=40&md5=73dfe0365d97fef2ebeadf50753c8231

References ▼
Zhao, G.-J., Han, K.-L., (2011) Acc. Chem. Res., , 10.1021/ar200135

Middleton, C., De La Harpe, K., Su, C., (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239

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

Samoylova, E., Smith, V., Ritze, H., Radloff, W., Kabelac, M., Schultz, T., (2006) J. Am. Chem. Soc., 128, pp. 15652-15656

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

Abo-Riziq, A., Grace, L., Nir, E., Kabelac, M., Hobza, P., De Vries, M.S., (2005) Proc. Natl. Acad. Sci. U. S. A., 102, pp. 20-23

Markwick, P., Doltsinis, N., (2007) J. Chem. Phys., 126, p. 175102

Groenhof, G., Schafer, L., Boggio-Pasqua, M., Goette, M., Grubmüller, H., Robb, M., (2007) J. Am. Chem. Soc., 129, pp. 6812-6819

Christiansen, O., Koch, H., Jorgensen, P., (1995) Chem. Phys. Lett., 243, p. 409

Hattig, C., Weigend, F., (2000) J. Chem. Phys., 113, p. 5154

Perun, S., Sobolewski, A., Domcke, W., (2006) J. Phys. Chem. A, 110, pp. 9031-9038

Ai, Y.-J., Zhanf, F., Cui, G.-L., Luo, Y., Fang, W.-H., (2010) J. Chem. Phys., 133, p. 064302

Santoro, F., Barone, V., Benzi, C., Improta, R., (2007) Theor. Chem. Acc., 117, pp. 1073-1084

Schwalb, N., Michalak, T., Temps, F., (2009) J. Phys. Chem. B, 113, pp. 16365-16376

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

Biemann, L., Kovalenko, S., Kleinermanns, K., Mahrwald, R., Markert, M., Improta, R., (2011) J. Am. Chem. Soc., 133, pp. 19664-19667

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

Adamo, C., Barone, V., (2000) J. Chem. Phys., 110, p. 6158

Improta, R., Barone, V., (2011) Angew. Chem., Int. Ed., , 10.1002/anie.201104382

Pietraperzia, G., Pasquini, M., Schiccheri, N., Piani, G., Becucci, M., Castellucci, E., Biczysko, M., Barone, V., (2009) J. Phys. Chem. A, 113, pp. 14343-14351

Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999

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

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

Improta, R., (2008) Phys. Chem. Chem. Phys., 10, pp. 2656-2664

Hsieh, C., Jiang, C., Chou, P., (2010) Acc. Chem. Res., 43, pp. 1364-1374

Scalmani, G., Frish, M.J., Menucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107

Chamberlin, A.C., Cramer, C.J., Truhlar, D.G., (2006) J. Phys. Chem. B, 110, pp. 5665-5675

Hofinger, S., Zerbetto, F., (2009) Chem. Phys. Lett., 480, pp. 313-317

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

Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, pp. 2025-2030

Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210

Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., (2009) Gaussian 09 Revision B.01, , Gaussian Inc, Wallingford, CT, 2009

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

Serrano-Andrés, L., Merchàn, M., Borin, A., (2006) Chem.-Eur. J., 12, pp. 6559-6571

Lan, Z., Lu, Y., Fabiano, E., Thiel, W., (2011) Comput. Phys. Commun., 12, pp. 1989-1998

Schreiber, M., Silva-Junior, M.M.R., Sauer, S., Thiel, W., (2008) J. Chem. Phys., 128, p. 134110

Höfinger, S., Simonson, T., (2001) J. Comput. Chem., 22, pp. 290-305

Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3911-3922

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

Zhao, Y., Truhlar, D.G., (2008) Theor. Chem. Acc., 120, p. 215

Barone, V., Bloino, J., Biczysko, M., (2010) Phys. Chem. Chem. Phys., 12, pp. 1092-1101

Biczysko, M., Panek, P., Barone, V., (2009) Chem. Phys. Lett., 475, p. 105

Zhao, G. -J., Han, K. -L., (2011) Acc. Chem. Res., , 10. 1021/ar200135

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

Ai, Y. -J., Zhanf, F., Cui, G. -L., Luo, Y., Fang, W. -H., (2010) J. Chem. Phys., 133, p. 064302

Chamberlin, A. C., Cramer, C. J., Truhlar, D. G., (2006) J. Phys. Chem. B, 110, pp. 5665-5675

Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., (2009) Gaussian 09 Revision B. 01, , Gaussian Inc, Wallingford, CT, 2009

Serrano-Andr s, L., Merch n, M., Borin, A., (2006) Chem. -Eur. J., 12, pp. 6559-6571

H finger, S., Simonson, T., (2001) J. Comput. Chem., 22, pp. 290-305

Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3911-3922

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

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4 Records (4 excluding Abstracts and Conferences).
Total impact factor: 25.567 (25.567 excluding Abstracts and Conferences).
Total 5-year impact factor: 24.58 (24.58 excluding Abstracts and Conferences).

Your bibliography query: (([btitle, keywords, abstract] ADENINE AND [btitle, keywords, abstract] PROTON)) AND NOT [id] = 10619

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