A parameter-free quantum-mechanical approach for calculating electron-transfer rates for large systems in solution

ChemPhysChem

Volumn 7, Issue 6, 2006, Pages 1211-1214

  Improta, Roberto ^a,b   Barone, Vincenzo ^a   Newton, Marshall D ^c  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b CNR   (Italy)

^c BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

Ab initio calculations; Donor acceptor systems; Electron transfer; Marcus theory; Peptides

Indexed keywords

CALCULATIONS; ELECTRON TRANSITIONS; PEPTIDES; QUANTUM THEORY; RATE CONSTANTS;

AB INITIO CALCULATIONS; DISSOCIATIVE ELECTRON TRANSFERS; DONOR-ACCEPTOR SYSTEM; ELECTRON TRANSFER; ELECTRON TRANSFER RATES; MARCUS THEORY; QUANTUM MECHANICAL; QUANTUM MECHANICAL METHOD;

PHOTODISSOCIATION;

EID: 33745430505     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200600069     Document Type: Article

References (47)

1. S. Antonello, F. Maran, Chem. Soc. Rev. 2005, 34, 418.
2. a) J. J. Regan, J. N. Onuchic in Electron Transfer: From Isolated Molecules to Biomolecules, Part 2 (Eds.: J. Jortner, M. Bixon), Wiley, New York, 1999, p. 497;
3. b) Molecular Electronics: Science and Technology (Eds.: A. Aviram, M. Ratner), New York Academy of Sciences, New York, 1988;
4. c) J.-M. Saveant in Advances in Physical Organic Chemistry, Vol. 35 (Ed.: T. T. Tidwell), Academic Press, New York, 2000, p. 117.
5. a) R. A. Marcus, J. Chem. Phys. 1956, 24, 4966;
6. b) R. A. Marcus, Faraday Discuss. Chem. Soc. 1982, 74, 7;
7. c) R. A. Marcus, N. Sutin, Biochim. Biophys. Acta 1985, 811, 265.
8. J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 2005, 105, 2999.
9. a) M. D. Newton, Coord. Chem. Rev. 2003, 238, 167;
10. b) M. D. Newton, Theor. Chem. Acc. 2003, 110, 307;
11. c) M. D. Newton, N. Sutin, Ann. Rev. Phys. Chem. 1984, 35, 437;
12. d) M. D. Newton, Chem. Rev. 1991, 91, 767.
13. a) I. Burghardt, D. Laage, J. T. Hynes, J. Phys. Chem. A 2003, 107, 11 292;
14. b) I. Burghardt, D. Laage, J. T. Hynes, J. Phys. Chem. A 2003, 107, 11 271;
15. c) D. Laage, I. Burghardt, T. Sommerfeld, J. T. Hynes, ChemPhysChem 2003, 4, 61.
16. C. Costentin, M. Robert, J.-M. Saveant, J. Am. Chem. Soc. 2003, 125, 105.
17. T. R. Prytkova, I. V. Kurnikov, D. N. Beratan, J. Phys. Chem. B 2005, 109, 1618.
18. A. Dreuw, M. Head-Gordon, J. Am. Chem. Soc. 2004, 126, 4007.
19. A. Dreuw, J. L. Weisman, M. Head-Gordon, J. Chem. Phys. 2003, 119, 2943.
20. O. Gritsenko, E. J. Baerends, J. Chem. Phys. 2004, 121, 655.
21. C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158.
22. a) R. Improta, C. Benzi, V. Barone, J. Am. Chem. Soc. 2001, 123, 12 568;
23. b) E. Langella, R. Improta, V. Barone, J. Am. Chem. Soc. 2002, 124, 11 531.
24. a) C. Adamo, G. E. Scuseria, V. Barone, J. Chem. Phys. 1999, 111, 2889;
25. b) R. Improta, V. Barone, J. Am. Chem. Soc. 2004, 126, 14 320-14 321.
26. Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2005, 1, 415.
27. R. J. Cave, M. D. Newton, Chem. Phys. Lett. 1996, 249, 15.
28. a) M. Rust, J. Lappe, R. J. Cave, J. Phys. Chem. A 2002, 106, 3930;
29. b) C. Lambert, S. Amthor, J. Schelter, J. Phys. Chem. A 2004, 108, 6474.
30. G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, V. Barone, J. Chem. Phys. 2006, 124, 094107.
31. F. Furche, R. Ahlrichs J. Chem. Phys. 2004, 117, 7433.
32. a) M. Cossi, V. Barone, J. Chem. Phys. 2001, 115, 4708;
33. b) V. Barone, F. Fabrizi de Biani, E. Ruiz, B. Sieklucka, J. Am. Chem. Soc. 2001, 123, 10 742.
34. R. Cammi, S. Corni, B. Mennucci, J. Tomasi, J. Chem. Phys. 2005, 122, 104 513.
35. Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2005.
36. M. Cossi, V. Barone, J. Chem. Phys. 2000, 112, 2427.
37. E. D. German, A. M. Kuznetsov, J. Phys. Chem. 1994, 98, 6120.
38. R. L. Donkers, F. Maran, D. D. M. Wayner, M. S. Workentin, J. Am. Chem. Soc. 1999, 121, 7239.
39. S. Antonello, F. Formaggio, A. Moretto, C. Toniolo, F. Maran, J. Am. Chem. Soc. 2003, 125, 2874.
40. F. Polo, S. Antonello, F. Formaggio, C. Toniolo, F. Maran, J. Am. Chem. Soc. 2005, 127, 492.
41. R. Improta, S. Antonello, F. Formaggio, F. Maran, N. Rega, V. Barone, J. Phys. Chem. B 2005, 109, 1023.
42. F. Maran, S. Antonello, personal communication.
43. S. Antonello, F. Formaggio, A. Moretto, C. Toniolo, F. Maran, J. Am. Chem. Soc. 2001, 123, 9577.
44. P. S. Nangla, S. W. Benson, J. Phys. Chem. 1979, 83, 1138.
45. R. D. Bach, P. Y. Ayala, H. B. Schlegel, J. Am. Chem. Soc. 1996, 118, 12 758.
46. D. N. Beratan, J. N. Betts, J. N. Onucic, Science 1991, 252, 1285-1288.
47. V. Barone, R. Improta, N. Rega, Theor. Chem. Acc. 2004, 111, 237.