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Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (46 views)

Barone V, Newton MD, Improta R

J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.

Abstract
The main structural and electronic factors playing a role in intramolecular dissociative electron transfer of a simple donor - peptide - acceptor (D - peptide - A) model have been investigated by an integrated computational protocol based on the density functional theory, its time-dependent extension, and the polarizable continuum model. Our results allow us to elucidate the electronic states involved in the process and how they are perturbed by the orientation of the donor and the acceptor with respect to the peptide chain and by the presence of the solvent. We also report a semiquantitative estimation of the rate constant governing electron transfer obtained by a direct quantum mechanical evaluation of all the terms entering the kinetic expressions based on the Marcus theory and its extensions. © 2006 American Chemical Society.

Affiliations ▼
*** IBB - CNR Affiliation

Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angela, via Cintia, 1-80126 Napoli, Italy

Brookhaven National Laboratory, Upton, NY 11973-5000, United States

Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134 Napoli, Italy

University of Padua, INFN, Padua, Italy

University of Birmingham, Birmingham, United Kingdom

University of Catania, INFN, Catania, Italy

Physics Department, University of Athens, Athens, Greece

Institute of Experimental Physics, Slovak Academy of Science, Ko ice, Slovakia

Dipartiemnto IA di Fisica, Universit e del Politecnico di Bari, INFN, Bari, Italy

CERN, European Laboratory for Particle Physics, Geneva, Switzerland

University La Sapienza, INFN, Rome, Italy

State University of St. Petersburg, St. Petersburg, Russian Federation

Dipartiemnto di Scienze Fisiche E. R. Caianiello dell' Universit, INFN, Salerno, Italy

H gskolen i Bergen, Bergen, Norway

Fysisk Institutt, Universitetet i Oslo, Oslo, Norway

Utrecht University, NIKHEF, Utrecht, Netherlands

IReS, ULP, Strasbourg, France

Institutt for Fysikk og Teknologi, Universitetet i Bergen, Bergen, Norway

Coll ge de France, Paris, France

Institute of Physics, Prague, Czech Republic

P. J. af rik University, Ko ice, Slovakia

Details ▼
Impact factor: 4.115, 5-year impact factor: 3.527

Paper type: Journal Article,

Keywords: Charge Transfer, Continuum Mechanics, Dissociation, Electrons, Parameter Estimation, Probability Density Function, Reaction Kinetics, Solvents, Acceptor Systems, Electronic States, Intramolecular Dissociative Electron Transfer, Peptide Chains, Proteins, Flow, Heavy Ions, Nuclear Modification Factor, Qgp, Strangeness,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33845431651&partnerID=40&md5=0e8252a1a2a83a9eb58551bcec05fb93

References ▼
(1990) Organic Electrochemistry, , Lund, H., Baizer, M. M., Eds.

Andrieux, C.P., Saveant, J.-M., Electrochemical reactions (1986) Investigations of Rates and Mechanisms of Reactions, 6 (4 E AND PART 2C), p. 305. , Bernasconi, C. F. Ed.

Wiley and Sons: New York

Turner, A.P.F., Karube, I., Wilson, G., (1987) Biosensors: Fundamentals and Applications, , Oxford University Press: New York

(1988) Molecular Electronics: Science and Technology, , Aviram, A., Ratner, M., Eds.

New York Academy of Sciences: New York

Joachim, C., Gimzewski, J.K., Aviran, A., (2000) Nature, 408, p. 541

Fox, M.A., (1999) Acc. Chem. Res., 32, p. 201

Marcus, R.A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265

Regan, J.J., Onuchic, J.N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, (2 PART), p. 497. , Jortner, J., Bixon, M., Eds.

Isied, S.S., Ogawa, M.Y., Wishart, J.F., (1992) Chem. Rev., 92, p. 381

Mishra, A.K., Chandrasekhar, R., Faraggi, M., Klapper, M.H., (1994) J. Am. Chem. Soc., 116, p. 1414

Tamiaki, H., Nomura, K., Maruyama, K., (1994) Bull. Chem. Soc. Jpn., 67, p. 1863

Bobrowski, K., Holcman, J., Poznanski, J., Wierzchowski, K.L., (1997) Biophys. Chem., 63, p. 153

Galka, M.M., Kraatz, H.-B., (2002) ChemPhysChem, 3, p. 356

Antonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2003) J. Am. Chem. Soc., 125, p. 2874

Improta, R., Antonello, S., Forrqaggio, F., Maran, F., Rega, N., Barone, V., (2005) J. Phys. Chem. B, 109, p. 1023

Burns, C.S., Rochelle, L., Forbes, M.D., (2001) Org. Lett., 3, p. 2197

Sasaki, H., Makino, M., Sisido, M., Smith, T.A., Ghiggino, K.P., (2001) J. Phys. Chem. B, 105, p. 10407

Kise Jr., K.J., Bowler, B.E., (2003) Inorg. Chem., 42, p. 3891

Morita, T., Kimura, S., (2003) J. Am. Chem. Soc., 125, p. 8732

Maran, F., Wayner, D.D.M., Workentin, M.S., (2001) Adv. Phys. Org. Chem., 36, p. 85

Antonello, S., Musumeci, M., Wayner, D.D.M., Maran, F., (1997) J. Am. Chem. Soc., 119, p. 9541

Antonello, S., Maran, F., (1999) J. Am. Chem. Soc., 121, p. 9668

Newton, M.D., (2003) Coord. Chem. Rev., 238, p. 167

Burghardt, I., Laage, D., Hynes, J.T., (2003) J. Phys. Chem. A, 107, p. 11292

Laage, D., Burghardt, I., Sommerfield, T., Hynes, J.T., (2003) ChemPhysChem, 4, p. 61

Costentin, C., Robert, M., Saveant, J.-M., (2004) J. Am. Chem. Soc., 126, p. 16834

Leontyev, I.V., Basilevsky, M.V., Newton, M.D., (2004) Theor. Chem. Acc., 111, p. 110

Prytkova, T.R., Kurnikov, I.V., Beraten, D.N., (2005) J. Phys. Chem. B, 109, p. 1618

Saveant, J.-M., (1987) J. Am. Chem. Soc., 109, p. 6788

Antonello, S., Crisma, M., Formaggio, F., Moretto, A., Taddei, F., Toniolo, C., Maran, F., (2002) J. Am. Chem. Soc., 124, p. 11503

German, E.D., Kutznetov, A.M., (1994) J. Phys. Chem., 98, p. 6120

Improta, R., Barone, V., Newton, M.D., ChemPliysChem, , in press

Marcus, R.A., (1956) J. Chem. Phys., 24, p. 4966

Hush, N.S., (1958) J. Chem. Phys., 28, p. 962

Marcus, R.A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7

Saveant, J.-M., Single electron transfer and nucleophilic substitution (2000) Advances in Physical Organic Chemistry, 35, p. 117. , Tidwell, T. T., Ed.

Academic Press: New York

Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2005) Gaussian 03 Development Version', Revision D.02, , Gaussian Inc.: Pittsburgh, PA

Adamo, C., Cossi, M., Barone, V., (1999) J. Mol. Struct. (THEOCHEM), 493, p. 145

Frisch, M.J., Pople, J.A., Binkley, J.S., (1984) J. Chem. Phys., 80, p. 3265

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

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

Aquilante, F., Barone, V., Roos, B.O., (2003) J. Chem. Phys., 119, p. 12323

Gawronski, J., Kazmierczak, F., Gawronska, K., Rychlewska, U., Norden, B., Holmen, A., (1998) J. Am. Chem. Soc., 120, p. 12083

Cossi, M., Scalmani, G., Rega, N., Barone, V., (2002) J. Chem. Phys., 117, p. 43

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

Cave, R.J., Newton, M.D., (1996) Chem. Phys. Lett., 249, p. 15

Donkers, R.L., Maran, F., Wayner, D.D.M., Workentin, M.S., (1999) J. Am. Chem. Soc., 121, p. 7239

Maran, F., Antonello, S., (2005), Università di Padova. Personal communicationUR - http://www.scopus.com/inward/record.url?eid=2-s2.0-33746561718&partnerID=40&md5=7a640ebb7df929af97224a0d5e2d7bc6

Andrieux, C. P., Saveant, J. -M., Electrochemical reactions (1986) Investigations of Rates and Mechanisms of Reactions, 6 (4 E AND PART 2C), p. 305. , Bernasconi, C. F. Ed.

Turner, A. P. F., Karube, I., Wilson, G., (1987) Biosensors: Fundamentals and Applications, , Oxford University Press: New York

(1988) Molecular Electronics: Science and Technology, , Aviram, A., Ratner, M., Eds.

Fox, M. A., (1999) Acc. Chem. Res., 32, p. 201

Marcus, R. A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265

Regan, J. J., Onuchic, J. N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, (2 PART), p. 497. , Jortner, J., Bixon, M., Eds.

Isied, S. S., Ogawa, M. Y., Wishart, J. F., (1992) Chem. Rev., 92, p. 381

Mishra, A. K., Chandrasekhar, R., Faraggi, M., Klapper, M. H., (1994) J. Am. Chem. Soc., 116, p. 1414

Galka, M. M., Kraatz, H. -B., (2002) ChemPhysChem, 3, p. 356

Burns, C. S., Rochelle, L., Forbes, M. D., (2001) Org. Lett., 3, p. 2197

Kise Jr., K. J., Bowler, B. E., (2003) Inorg. Chem., 42, p. 3891

Newton, M. D., (2003) Coord. Chem. Rev., 238, p. 167

Leontyev, I. V., Basilevsky, M. V., Newton, M. D., (2004) Theor. Chem. Acc., 111, p. 110

Prytkova, T. R., Kurnikov, I. V., Beraten, D. N., (2005) J. Phys. Chem. B, 109, p. 1618

Saveant, J. -M., (1987) J. Am. Chem. Soc., 109, p. 6788

German, E. D., Kutznetov, A. M., (1994) J. Phys. Chem., 98, p. 6120

Marcus, R. A., (1956) J. Chem. Phys., 24, p. 4966

Hush, N. S., (1958) J. Chem. Phys., 28, p. 962

Marcus, R. A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7

Saveant, J. -M., Single electron transfer and nucleophilic substitution (2000) Advances in Physical Organic Chemistry, 35, p. 117. , Tidwell, T. T., Ed.

Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery Jr., J. A., Pople, J. A., (2005) Gaussian 03 Development Version', Revision D. 02, , Gaussian Inc.: Pittsburgh, PA

Frisch, M. J., Pople, J. A., Binkley, J. S., (1984) J. Chem. Phys., 80, p. 3265

Cave, R. J., Newton, M. D., (1996) Chem. Phys. Lett., 249, p. 15

Donkers, R. L., Maran, F., Wayner, D. D. M., Workentin, M. S., (1999) J. Am. Chem. Soc., 121, p. 7239


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4 Records (4 excluding Abstracts and Conferences).
Total impact factor: 29.613 (29.613 excluding Abstracts and Conferences).
Total 5-year impact factor: 29.943 (29.943 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] CHARGE AND [btitle, keywords, abstract] TRANSFER AND [btitle, keywords, abstract] CONTINUUM AND [btitle, keywords, abstract] MECHANICS)) AND NOT [id] = 9411



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