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The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (54 views)

Improta R, Barone V

Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.

Abstract
The effect substitutions at nitrogen atom 1 of thymine and nitrogen atom 9 of adenine have on lowest energy excited electronic states has been studied by means of time-dependent PBE0 calculations in aqueous solution. In agreement with the experimental indications, the vertical excitation energy of the bright state of 1,methyl-thymine, thymine nucleoside and thymine nucleotide is red-shifted with respect to that of thymine. Deoxyribose and deoxyribose-phosphate substituents affect mainly the lowest energy dark state of adenine and thymine, slightly increasing their oscillator strength. The excited states of 9, methyl-adenine and 1, methyl-thymine have also been studied by using the recently developed M052X, CAM-B3LYP and LC-ωPBE density functionals. The computed VEE are in good agreement with those obtained by using PBE0, which, however, provides values closer to the experimental band maximum. © 2008 Springer-Verlag.

Affiliations ▼
*** IBB - CNR Affiliation

Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy

Details ▼
Impact factor: 2.37, 5-year impact factor: 2.346

Paper type: Journal Article,

Keywords: Excited States, Nucleic Acids, Quantum Mechanical Calculations, Time Dependent Density Functional Theory,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-45449119530&partnerID=40&md5=30e518381f7274b6a01234a57a2ad623

References ▼
Crespo-Hernandez, C.E., Cohen, B., Kohler, B., (2004) Chem Rev, 104, p. 197

Wang, C.H., (1985) Spectroscopy of Condensed Media, , Academic Press New York

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

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

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

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

Improta, R., Barone, V., (2004) J Am Chem Soc, 126, p. 14320

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

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

Matsika, S., (2004) J Phys Chem a, 108, p. 7584

Matsika, S., (2005) J Phys Chem a, 109, p. 7538

Zgierski, M.Z., Patchkovskii, S., Fujiwara, T., Lim, E.C., (2005) J Phys Chem a, 109, p. 9384

Merchan, M., Serrano-Andres, L., Robb, M.A., Blancafort, L., (2005) J Am Chem Soc, 127, p. 1820

Marian, C.M., (2005) J Chem Phys, 122, p. 104314

Marian, C., Nolting, D., Weinkauf, R., (2005) Phys Chem Chem Phys, 7, p. 3306

Nielsen, S.B., Slling, T.I., (2005) Chem Phys Chem, 6, p. 1276

Sobolewski, A.L., Domcke, W., Hattig, C., (2005) Proc Natl Acad Sci USA, 102, p. 17903

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

Gustavsson, T., Sharonov, A., Markovitsi, D., (2002) Chem Phys Lett, 351, p. 195

Cerný, J., Spirko, V., Mons, M., Hobza, P., Natchigallová, D., (2006) Phys Chem Chem Phys, 8, p. 3059

So, R., Alavi, S., (2007) J Comput Chem, 28, p. 1776

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

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

Benzi, C., Improta, R., Scalmani, G., Barone, V., (2002) J Comput Chem, 23, p. 341

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

Saracino, G.A.A., Improta, R., Barone, V., (2003) Chem Phys Lett, 373, p. 411

Adamo, C., Scuseria, G., Barone, V., (1999) J Chem Phys, 111, p. 2889

Guillemoles, J.F., Barone, V., Joubert, L., Adamo, C., (2002) J Phys Chem a, 105, p. 11354

Improta, R., Santoro, F., Dietl, C., Papastathopoulos, E., Gerber, G., (2004) Chem Phys Lett, 387, p. 509

Sanna, N., Chillemi, G., Grand, A., Castelli, S., Desideri, A., Barone, V., (2005) J Am Chem Soc, 127, p. 15429

Wanko, M., Garavelli, M., Bernardi, F., Niehaus, T.A., Frauenheim, T., Elstner, M., (2004) J Chem Phys, 120, p. 1674

Tozer, D.J., Amos, R.D., Handy, N.C., Roos, B.O., Serrano-Andres, L., (1999) Mol Phys, 97, p. 859

Dreuw, A., Weisman, J.L., Head-Gordon, M., (2003) J Chem Phys, 119, p. 2943

Dreuw, A., Head-Gordon, M., (2004) J Am Chem Soc, 126, p. 4007

Burke, K., Werschnik, J., Gross, E.K.U., (2005) J Chem Phys, 123, p. 62206

Gritsenko, O., Baerends, E.J., (2004) J Chem Phys, 121, p. 655

Maitra, N.T., Zhang, F., Cave, R.J., Burke, K., (2004) J Chem Phys, 120, p. 5932

Maitra, N.T., (2005) J Chem Phys, 122, p. 234104

Cai, Z.L., Crossley, M.J., Reimers, J.R., Kobayashi, R., Amos, R.D., (2006) J Phys Chem B, 110, p. 15624

Peach, M.J.G., Helgaker, T., Salek, P., Keal, T.W., Lutnaes, O.B., Tozer, D.J., Handy, N.C., (2006) Phys Chem Chem Phys, 8, p. 558

Zheng, J.J., Zhao, Y., Truhlar, D.G., (2007) J Phys Chem a, 111, p. 4632

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

Vydrov, O.A., Scuseria, G.E., (2006) J Chem Phys, 125, p. 234109

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

Levy, M., Perdew, J.P., (1993) Phys Rev B, 48, p. 11638

Lieb, E.H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427

Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J Chem Phys, 120, p. 8425

Miertus, S., Scrocco, E., Tomasi, J., (1981) Chem Phys, 55, p. 117

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

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

Frisch, M.J., (2007) G03 Version, F.02, , Gaussian Inc., Wallingford CT

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

Santoro, F., Improta, R., Lami, A., Bloin, J., Barone, V., (2007) J Chem Phys, 126, p. 84509

Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J Chem Phys, 126, p. 184102

Hare, P.M., Crespo-Hernandez, C., Kohler, B., (2007) Proc Nat Acad Sci USA, 104, p. 435

Wang, C. H., (1985) Spectroscopy of Condensed Media, , Academic Press New York

Fleming, G. R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University New York

Zgierski, M. Z., Patchkovskii, S., Fujiwara, T., Lim, E. C., (2005) J Phys Chem a, 109, p. 9384

Marian, C. M., (2005) J Chem Phys, 122, p. 104314

Nielsen, S. B., Slling, T. I., (2005) Chem Phys Chem, 6, p. 1276

Sobolewski, A. L., Domcke, W., Hattig, C., (2005) Proc Natl Acad Sci USA, 102, p. 17903

Cern, J., Spirko, V., Mons, M., Hobza, P., Natchigallov, D., (2006) Phys Chem Chem Phys, 8, p. 3059

Saracino, G. A. A., Improta, R., Barone, V., (2003) Chem Phys Lett, 373, p. 411

Guillemoles, J. F., Barone, V., Joubert, L., Adamo, C., (2002) J Phys Chem a, 105, p. 11354

Tozer, D. J., Amos, R. D., Handy, N. C., Roos, B. O., Serrano-Andres, L., (1999) Mol Phys, 97, p. 859

Maitra, N. T., Zhang, F., Cave, R. J., Burke, K., (2004) J Chem Phys, 120, p. 5932

Maitra, N. T., (2005) J Chem Phys, 122, p. 234104

Cai, Z. L., Crossley, M. J., Reimers, J. R., Kobayashi, R., Amos, R. D., (2006) J Phys Chem B, 110, p. 15624

Peach, M. J. G., Helgaker, T., Salek, P., Keal, T. W., Lutnaes, O. B., Tozer, D. J., Handy, N. C., (2006) Phys Chem Chem Phys, 8, p. 558

Zheng, J. J., Zhao, Y., Truhlar, D. G., (2007) J Phys Chem a, 111, p. 4632

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

Vydrov, O. A., Scuseria, G. E., (2006) J Chem Phys, 125, p. 234109

Lieb, E. H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427

Frisch, M. J., (2007) G03 Version, F. 02, , Gaussian Inc., Wallingford CT

Hare, P. M., Crespo-Hernandez, C., Kohler, B., (2007) Proc Nat Acad Sci USA, 104, p. 435


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2 Records (2 excluding Abstracts and Conferences).
Total impact factor: 17.37 (17.37 excluding Abstracts and Conferences).
Total 5-year impact factor: 21.578 (21.578 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] EXCITED AND [btitle, keywords, abstract] STATES AND [btitle, keywords, abstract] NUCLEIC AND [btitle, keywords, abstract] ACIDS AND [btitle, keywords, abstract] QUANTUM AND [btitle, keywords, abstract] MECHANICAL AND [btitle, keywords, abstract] CALCULATIONS AND [btitle, keywords, abstract] TIME)) AND NOT [id] = 9247



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