A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (271 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Tipo di articolo: Journal Article,
Impact factor: 3.449, Impact factor a 5 anni: 3.236
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33745430505&partnerID=40&md5=98261f9e5770bab0067625a8f5c98a28
Parole chiave: Ab Initio Calculations, Donor-Acceptor Systems, Electron Transfer, Marcus Theory, Peptides,
Affiliazioni:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini - CNR, via Mezzocannone 16, 80134 Napoli, Italy
Brookhaven National Laboratory, Upton, NY 11973-5000, United States
Riferimenti:
Antonello, S., Maran, F., (2005) Chem. Soc. Rev., 34, p. 41
Regan, J.J., Onuchic, J.N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, Part 2, p. 497. , (Eds.: J. Jortner, M. Bixon), Wiley, New York
(1988) Molecular Electronics: Science and Technology, , (Eds.: A. Aviram, M. Ratner), New York Academy of Sciences, New York
Saveant, J.-M., (2000) Advances in Physical Organic Chemistry, Vol. 35, 35, p. 117. , (Ed.: T. T. Tidwell), Academic Press, New York
Marcus, R.A., (1956) J. Chem. Phys., 24, p. 4966
Marcus, R.A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Marcus, R.A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Newton, M.D., (2003) Coord. Chem. Rev., 238, p. 167
Newton, M.D., Sutin, N., (1984) Ann. Rev. Phys. Chem., 35, p. 437
Newton, M.D., (1991) Chem. Rev., 91, p. 767
Burghardt, I., Laage, D., Hynes, J.T., (2003) J. Phys. Chem. A, 107, p. 11292
Laage, D., Burghardt, I., Sommerfeld, T., Hynes, J.T., (2003) ChemPhysChem, 4, p. 61
Costentin, C., Robert, M., Saveant, J.-M., (2003) J. Am. Chem. Soc., 125, p. 105
Prytkova, T.R., Kurnikov, I.V., Beratan, D.N., (2005) J. Phys. Chem. B, 109, p. 1618
Dreuw, A., Head-Gordon, M., (2004) J. Am. Chem. Soc., 126, p. 4007
Dreuw, A., Weisman, J.L., Head-Gordon, M., (2003) J. Chem. Phys., 119, p. 2943
Gritsenko, O., Baerends, E.J., (2004) J. Chem. Phys., 121, p. 655
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
Langella, E., Improta, R., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 11531
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
Zhao, Y., Truhlar, D.G., (2005) J. Chem. Theory Comput., 1, p. 415
Cave, R.J., Newton, M.D., (1996) Chem. Phys. Lett., 249, p. 15
Rust, M., Lappe, J., Cave, R.J., (2002) J. Phys. Chem. A, 106, p. 3930
Lambert, C., Amthor, S., Schelter, J., (2004) J. Phys. Chem. A, 108, p. 6474
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Furche, F., Ahlrichs, R., (2004) J. Chem. Phys., 117, p. 7433
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
Barone, V., Fabrizi De Biani, F., Ruiz, E., Sieklucka, B., (2001) J. Am. Chem. Soc., 123, p. 10742
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
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, Revision D.02, , Gaussian, Inc., Wallingford CT
German, E.D., Kuznetsov, A.M., (1994) J. Phys. Chem., 98, p. 6120
Donkers, R.L., Maran, F., Wayner, D.D.M., Workentin, M.S., (1999) J. Am. Chem. Soc., 121, p. 7239
Antonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2003) J. Am. Chem. Soc., 125, p. 2874
Polo, F., Antonello, S., Formaggio, F., Toniolo, C., Maran, F., (2005) J. Am. Chem. Soc., 127, p. 492
Improta, R., Antonello, S., Formaggio, F., Maran, F., Rega, N., Barone, V., (2005) J. Phys. Chem. B, 109, p. 1023
Maran, F., Antonello, S., personal communicationAntonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2001) J. Am. Chem. Soc., 123, p. 9577
Nangla, P.S., Benson, S.W., (1979) J. Phys. Chem., 83, p. 1138
Bach, R.D., Ayala, P.Y., Schlegel, H.B., (1996) J. Am. Chem. Soc., 118, p. 12758
Beratan, D.N., Betts, J.N., Onucic, J.N., (1991) Science, 252, pp. 1285-1288
Barone, V., Improta, R., Rega, N., (2004) Theor. Chem. Acc., 111, p. 237
Regan, J. J., Onuchic, J. N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, Part 2, p. 497. , (Eds.: J. Jortner, M. Bixon), Wiley, New York
(1988) Molecular Electronics: Science and Technology, , (Eds.: A. Aviram, M. Ratner), New York Academy of Sciences, New York
Saveant, J. -M., (2000) Advances in Physical Organic Chemistry, Vol. 35, 35, p. 117. , (Ed.: T. T. Tidwell), Academic Press, New York
Marcus, R. A., (1956) J. Chem. Phys., 24, p. 4966
Marcus, R. A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Marcus, R. A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Newton, M. D., (2003) Coord. Chem. Rev., 238, p. 167
Newton, M. D., Sutin, N., (1984) Ann. Rev. Phys. Chem., 35, p. 437
Newton, M. D., (1991) Chem. Rev., 91, p. 767
Prytkova, T. R., Kurnikov, I. V., Beratan, D. N., (2005) J. Phys. Chem. B, 109, p. 1618
Cave, R. J., Newton, M. D., (1996) Chem. Phys. Lett., 249, p. 15
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, Revision D. 02, , Gaussian, Inc., Wallingford CT
German, E. D., Kuznetsov, A. M., (1994) J. Phys. Chem., 98, p. 6120
Donkers, R. L., Maran, F., Wayner, D. D. M., Workentin, M. S., (1999) J. Am. Chem. Soc., 121, p. 7239
Nangla, P. S., Benson, S. W., (1979) J. Phys. Chem., 83, p. 1138
Bach, R. D., Ayala, P. Y., Schlegel, H. B., (1996) J. Am. Chem. Soc., 118, p. 12758
Beratan, D. N., Betts, J. N., Onucic, J. N., (1991) Science, 252, pp. 1285-1288
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Tipo di articolo: Journal Article,
Impact factor: 3.449, Impact factor a 5 anni: 3.236
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33745430505&partnerID=40&md5=98261f9e5770bab0067625a8f5c98a28
Parole chiave: Ab Initio Calculations, Donor-Acceptor Systems, Electron Transfer, Marcus Theory, Peptides,
Affiliazioni:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini - CNR, via Mezzocannone 16, 80134 Napoli, Italy
Brookhaven National Laboratory, Upton, NY 11973-5000, United States
Riferimenti:
Antonello, S., Maran, F., (2005) Chem. Soc. Rev., 34, p. 41
Regan, J.J., Onuchic, J.N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, Part 2, p. 497. , (Eds.: J. Jortner, M. Bixon), Wiley, New York
(1988) Molecular Electronics: Science and Technology, , (Eds.: A. Aviram, M. Ratner), New York Academy of Sciences, New York
Saveant, J.-M., (2000) Advances in Physical Organic Chemistry, Vol. 35, 35, p. 117. , (Ed.: T. T. Tidwell), Academic Press, New York
Marcus, R.A., (1956) J. Chem. Phys., 24, p. 4966
Marcus, R.A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Marcus, R.A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Newton, M.D., (2003) Coord. Chem. Rev., 238, p. 167
Newton, M.D., Sutin, N., (1984) Ann. Rev. Phys. Chem., 35, p. 437
Newton, M.D., (1991) Chem. Rev., 91, p. 767
Burghardt, I., Laage, D., Hynes, J.T., (2003) J. Phys. Chem. A, 107, p. 11292
Laage, D., Burghardt, I., Sommerfeld, T., Hynes, J.T., (2003) ChemPhysChem, 4, p. 61
Costentin, C., Robert, M., Saveant, J.-M., (2003) J. Am. Chem. Soc., 125, p. 105
Prytkova, T.R., Kurnikov, I.V., Beratan, D.N., (2005) J. Phys. Chem. B, 109, p. 1618
Dreuw, A., Head-Gordon, M., (2004) J. Am. Chem. Soc., 126, p. 4007
Dreuw, A., Weisman, J.L., Head-Gordon, M., (2003) J. Chem. Phys., 119, p. 2943
Gritsenko, O., Baerends, E.J., (2004) J. Chem. Phys., 121, p. 655
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
Langella, E., Improta, R., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 11531
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
Zhao, Y., Truhlar, D.G., (2005) J. Chem. Theory Comput., 1, p. 415
Cave, R.J., Newton, M.D., (1996) Chem. Phys. Lett., 249, p. 15
Rust, M., Lappe, J., Cave, R.J., (2002) J. Phys. Chem. A, 106, p. 3930
Lambert, C., Amthor, S., Schelter, J., (2004) J. Phys. Chem. A, 108, p. 6474
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Furche, F., Ahlrichs, R., (2004) J. Chem. Phys., 117, p. 7433
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
Barone, V., Fabrizi De Biani, F., Ruiz, E., Sieklucka, B., (2001) J. Am. Chem. Soc., 123, p. 10742
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
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, Revision D.02, , Gaussian, Inc., Wallingford CT
German, E.D., Kuznetsov, A.M., (1994) J. Phys. Chem., 98, p. 6120
Donkers, R.L., Maran, F., Wayner, D.D.M., Workentin, M.S., (1999) J. Am. Chem. Soc., 121, p. 7239
Antonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2003) J. Am. Chem. Soc., 125, p. 2874
Polo, F., Antonello, S., Formaggio, F., Toniolo, C., Maran, F., (2005) J. Am. Chem. Soc., 127, p. 492
Improta, R., Antonello, S., Formaggio, F., Maran, F., Rega, N., Barone, V., (2005) J. Phys. Chem. B, 109, p. 1023
Maran, F., Antonello, S., personal communicationAntonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2001) J. Am. Chem. Soc., 123, p. 9577
Nangla, P.S., Benson, S.W., (1979) J. Phys. Chem., 83, p. 1138
Bach, R.D., Ayala, P.Y., Schlegel, H.B., (1996) J. Am. Chem. Soc., 118, p. 12758
Beratan, D.N., Betts, J.N., Onucic, J.N., (1991) Science, 252, pp. 1285-1288
Barone, V., Improta, R., Rega, N., (2004) Theor. Chem. Acc., 111, p. 237
Regan, J. J., Onuchic, J. N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, Part 2, p. 497. , (Eds.: J. Jortner, M. Bixon), Wiley, New York
(1988) Molecular Electronics: Science and Technology, , (Eds.: A. Aviram, M. Ratner), New York Academy of Sciences, New York
Saveant, J. -M., (2000) Advances in Physical Organic Chemistry, Vol. 35, 35, p. 117. , (Ed.: T. T. Tidwell), Academic Press, New York
Marcus, R. A., (1956) J. Chem. Phys., 24, p. 4966
Marcus, R. A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Marcus, R. A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Newton, M. D., (2003) Coord. Chem. Rev., 238, p. 167
Newton, M. D., Sutin, N., (1984) Ann. Rev. Phys. Chem., 35, p. 437
Newton, M. D., (1991) Chem. Rev., 91, p. 767
Prytkova, T. R., Kurnikov, I. V., Beratan, D. N., (2005) J. Phys. Chem. B, 109, p. 1618
Cave, R. J., Newton, M. D., (1996) Chem. Phys. Lett., 249, p. 15
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, Revision D. 02, , Gaussian, Inc., Wallingford CT
German, E. D., Kuznetsov, A. M., (1994) J. Phys. Chem., 98, p. 6120
Donkers, R. L., Maran, F., Wayner, D. D. M., Workentin, M. S., (1999) J. Am. Chem. Soc., 121, p. 7239
Nangla, P. S., Benson, S. W., (1979) J. Phys. Chem., 83, p. 1138
Bach, R. D., Ayala, P. Y., Schlegel, H. B., (1996) J. Am. Chem. Soc., 118, p. 12758
Beratan, D. N., Betts, J. N., Onucic, J. N., (1991) Science, 252, pp. 1285-1288
.You shall know their velocity: On the grounds of the Marcus theory, and exploiting the recent advances of quantum-mechanical methods, the authors prove that it is possible to accurately compute the rate constants for dissociative electron transfer in large systems directly in the condensed phase (see figure). (Figure Presented). © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.
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