A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
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A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (104 visite)

Muñoz-Losa A, Markovitsi D, Improta R

Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.



Tipo di articolo: Journal Article,

Impact factor: 1.86, Impact factor a 5 anni: 1.839

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097

Parole chiave: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,

Affiliazioni:

*** IBB - CNR ***
CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France
Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy


Riferimenti:

Brown, R., Lennon, J.J., (1995) Anal. Chem., 67, p. 199

Van Berkel, G.J., McLuckey, S.A., Glish, G.L., (1992) Anal. Chem., 64, p. 1586

Roca-Sanjuán, D., Rubio, M., Merchán, M., Serrano-Andrés, L., (2006) J. Chem. Phys., 125

Kamiya, M., Hirata, S., (2006) J. Chem. Phys., 125

Slavíček, P., Winter, B., Faubel, M., Bradforth, S.E., Jungwirth, P., (2009) J. Am. Chem. Soc., 131, p. 6460

Shroeder, C.A., Pluharova, E., Seidel, R., Schroeder, W.P., Faubel, M., Slavíček, P., Winter, B., Bradforth, S.E., (2015) J. Am. Chem. Soc., 137, p. 201

Pluharova, E., Schroeder, C., Seidel, R., Bradforth, S.E., Winter, B., Faubel, M., Slavícek, P., Jungwirth, P., (2013) J. Phys. Chem. Lett., 4, p. 3766

Pluharova, E., Jungwirth, P., Bradforth, S.E., Jungwirth, P., Slavíček, P., (2011) J. Phys. Chem. B, 115, p. 1294

Improta, R., Barone, V., Santoro, F., (2007) Angew. Chem., Int. Ed., 46, p. 405

Ferrer, F.J.A., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13

Ferrer, F.J.A., Cerezo, J., Soto, J., Improta, R., Santoro, F., (2014) Comput. Theory Chem., 1040, p. 328

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

Candeias, L.P., Steenken, S., (1992) J. Am. Chem. Soc., 114, p. 699

Marguet, S., Markovitsi, D., Talbot, F., (2006) J. Phys. Chem. B, 110

Cadet, J., Douki, T., Ravanat, J.-L., (2010) Free Rad. Biol. Med., 49, p. 9

Wagenknecht, H.A., (2005) Charge Transfer in DNA: From Mechanism to Application, , Blackwell Science Publ. Oxford

Genereux, J.C., Barton, J.K., (2010) Chem. Rev., 110, p. 1642

Schuster, G.B., Long-Range Charge Transfer in DNA i (2004) Topics in Current Chemistry, 236. , Springer Berlin

Sevilla, M.D., Besler, B., Colson, A.O., (1995) J. Phys. Chem., 99, p. 1060

Cauet, E., Dehareng, D., Lievin, J., (2006) J. Phys. Chem. A, 110, p. 9200

Cauet, E., Lievin, J., (2007) Adv. Quantum Chem., 52, p. 121

Close, D.M., Ohman, K.T., (2008) J. Phys. Chem. A, 112

Rubio, M., Roca-Sanjuán, D., Serrano-Andrés, L., Merchán, M., (2009) J. Phys. Chem. B, 113, p. 2451

Bravaya, K.B., Kostko, O., Dolgikh, S., Landau, A., Ahmed, M., Krylov, A., (2010) J. Phys. Chem. A, 114

Improta, R., Scalmani, G., Barone, V., (2000) Int. J. Mass Spectrom., 201, p. 321

Khistyaev, K., Bravaya, K.B., Kamarchik, E., Kostko, O., Ahmed, M., Krylov, A.I., (2011) Faraday Discuss., 150, p. 313

Close, D.M., Crespo-Hernández, C.E., Gorb, L., Leszczynski, J., (2008) J. Phys. Chem. A, 112

Roca-Sanjuán, D., Olaso-González, G., Rubio, M., Coto, P.B., Merchán, M., Ferré, N., Ludwig, V., Serrano-Andrés, L., (2009) Pure Appl. Chem., 81, p. 743

Cauet, E., Valiev, M., Weare, J.H., (2010) J. Phys. Chem. B, 114, p. 5886

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

Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2009) Gaussian 09, Revision D.01, , Gaussian, Inc. Wallingford, CT

Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648

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

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

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

Dougherty, D., Younathan, E.S., Voll, R., Abdulnur, S., McGlynn, S.P., (1978) J. Electron Spectrosc. Relat. Phenom., 13, p. 379

Fernando, H., Papadantonakis, G.A., Kim, N.S., Lebreton, P.R., (1998) Proc. Natl. Acad. Sci. U. S. A., 95, p. 5550

Yu, C., Odonnell, T.J., Lebreton, P.R., (1981) J. Phys. Chem., 85, p. 3851

Lin, J., Yu, C., Peng, S., Akiyama, I.K., Li Kao Lee, L.I., Lebreton, P.R., (1980) J. Phys. Chem., 84, p. 1006

Schlegel, H.B., (1986) J. Chem. Phys., 84, p. 4530

Esposito, L., Banyasz, A., Douki, T., Perron, M., Markovitsi, D., Improta, R., (2014) J. Am. Chem. Soc., 136



A State-Specific PCM-DFT method taking into account dynamical solvent effects in the calculation of ionization energies (IEs) is reported. Mono-methylated nucleobases, representative of DNA blocks, are used as a test case. The accuracy of several functionals is tested, the M05-2X functional providing the most consistent performance. The inclusion of some molecules of the first hydration shell does not significantly affect the computed IE. The obtained vertical and adiabatic IEs are in good agreement with the available experimental and computational results, supporting the reliability of our method, enabling the calculation of first and upper ionization energies by using a single approach. © 2015 EW MATERIALS. All rights reserved.
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Impact factor a 5 anni totale: 151.792 (141.224 escludendo Abstract e Conferenze).







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