Calculation from first principles of intramolecular golden-rule rate constants for photo-induced electron transfer in molecular donor-acceptor systems

Journal of Physical Chemistry C

Volumn 117, Issue 44, 2013, Pages 23391-23401

  Lee, Myeong H ^a,b   Dunietz, Barry D ^b   Geva, Eitan ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

^b KENT STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DONOR-ACCEPTOR SYSTEM; INTERMOLECULAR MODES; INTRA-MOLECULAR ELECTRON TRANSFER; N ,N-DIMETHYLANILINE; NORMAL-MODE FREQUENCIES; PHOTO-INDUCED ELECTRON TRANSFER; PHOTOINDUCED INTRAMOLECULAR ELECTRON TRANSFERS; SOLVENT REORGANIZATION;

ELECTRONIC STRUCTURE; GOLD; RATE CONSTANTS;

ELECTRON TRANSITIONS;

EID: 84889798208     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4081417     Document Type: Article

References (62)

1. Barbara, P. F.; Meyer, T. J.; Ratner, M. A. J. Phys. Chem. 1996, 100, 13148-13168
2. Chandler, D. In Electron transfer in water and other polar environments, how it happens; Berne, B. J.; Cicootti, G.; Coker, D. F., Eds.; World Scientific: Hackensack, NJ, 1997; Chapter 2, pp 25-50.
3. Weiss, U. Quantum dissipative systems; World Scientific: London, 1993.
4. May, V.; Kühn, O. Charge and energy transfer dynamics in molecular systems; Willey-VCH: Berlin, 2000.
5. Nitzan, A. Chemical Dynamics in Condensed Phases; Oxford University Press: New York, 2006.
6. Zhao, Y.; Liang, W. Chem. Soc. Rev. 2012, 41, 1075-1087
7. Newton, M. D.; Sutin, N. Annu. Rev. Phys. Chem. 1984, 35, 437-480
8. Newton, M. D. Chem. Rev. 1991, 91, 767-792
9. Mikkelsen, K. V.; Ratner, M. A. Chem. Rev. 1987, 87, 113-153
10. Jortner, J. J. Chem. Phys. 1976, 64, 4860
11. Liang, K. K.; Mebel, A. M.; Lin, S. H.; Hayashi, M.; Selzle, H. L.; Schlag, E. W.; Tachiya, M. Phys. Chem. Chem. Phys. 2003, 5, 4656
12. Nan, G.; Yang, X.; Wang, L.; Shuai, Z.; Zhao, Y. Phys. Rev. B 2009, 79, 115203
13. Kubo, R.; Toyozawa, Y. Prog. Theor. Phys. 1955, 13, 160
14. Efrima, S.; Bixon, M. Chem. Phys. 1976, 13, 447
15. Liddell, P. A.; Kuciauskas, D.; Sumida, J. P.; Nash, B.; Nguyeny, D.; Moore, A. L.; Moore, T. A.; Gust, D. J. Am. Chem. Soc. 1997, 119, 1400-1405
16. Liddell, P. A.; Kodis, G.; Moore, A. L.; Moore, T. A.; Gust, D. J. Am. Chem. Soc. 2002, 124, 7668-7669
17. Rizzi, A. C.; van Gastel, M.; Liddell, P. A.; Palacios, R. E.; Moore, G. F.; Kodis, G.; Moore, A. L.; Moore, T. A.; Gust, D.; Braslavsky, S. E. J. Phys. Chem. A 2008, 112, 4215-4223
18. Tian, H.; Yu, Z.; Hagfeldt, A.; Kloo, L.; Sun, L. J. Am. Chem. Soc. 2011, 133, 9413-9422
19. Mishra, A.; Fischer, M. K. R.; Bäuerle, P. Angew. Chem., Int. Ed. 2009, 48, 2474-2499
20. Feldt, S. M.; Gibson, E. A.; Gabrielsson, E.; Sun, L.; Boschloo, G.; Hagfeldt, A. J. Am. Chem. Soc. 2010, 132, 16714-16724
21. Marcus, R. A. J. Chem. Phys. 1956, 24, 966
22. Marcus, R. A. J. Chem. Phys. 1956, 24, 979
23. Marcus, R. A. Rev. Mod. Phys. 1993, 65, 599-610
24. Vault, D. D.; Chance, B. Biophys. J. 1996, 6, 825-847
25. Yin, S.; Li, L.; Yang, Y.; Reimers, J. R. J. Phys. Chem. C 2012, 116, 14826
26. Thompson, A.; Ahn, T.-S.; Justin, K. R.; Thayumanavan, T. S.; Martínez, T. J.; Bardeen, C. J. J. Am. Chem. Soc. 2005, 127, 16348-16349
27. Williams, R. M.; Zwier, J. M.; Verhoeven, J. W. J. Am. Chem. Soc. 1995, 117, 4093-4099
28. Williams, R.; Koeberg, M.; Lawson, J. M.; An, Y.-Z.; Rubin, Y.; Paddon-Row, M. N.; Verhoeven, J. W. J. Org. Chem. 1996, 61, 5055-5062
29. Sun, Y.-P.; Bunker, C. E.; Ma, B. J. Am. Chem. Soc. 1994, 116, 9692-9699
30. Chapman, C. T.; Liang, W.; Li, X. J. Phys. Chem. Lett. 2011, 2, 1189-1192
31. Kestner, N. R.; Logan, J.; Jortner, J. J. Phys. Chem. 1974, 78, 2148-2166
32. Jortner, J.; Bixon, M. J. Chem. Phys. 1988, 88, 167
33. Coalson, R. D.; Evans, D. G.; Nitzan, A. J. Chem. Phys. 1994, 101, 436
34. Leggett, A. J.; Chakravarty, S.; Dorsey, A. T.; Fisher, M. P. A.; Garg, A.; Zwerger, W. Rev. Mod. Phys. 1987, 59, 1-85
35. Huang, K.; Rhys, A. Proc. R. Soc. London 1950, 204A, 406
36. Cho, M.; Fleming, G. R. J. Chem. Phys. 1993, 98, 2848
37. Pollak, E. J. Chem. Phys. 1986, 85, 865
38. McRobbie, P. L.; Geva, E. J. Phys. Chem. A 2009, 113, 10425
39. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford: New York, 1995.
40. Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P. Phys. Chem. Chem. Phys. 2006, 8, 3172
41. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
42. Baer, R.; Neuhauser, D. Phys. Rev. Lett. 2005, 94, 043002
43. Livshits, E.; Baer, R. Phys. Chem. Chem. Phys. 2007, 9, 2932-2941
44. Tozer, D. J. J. Chem. Phys. 2003, 119, 12697-12699
45. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943-2946
46. Ziegler, T.; Seth, M.; Krykunov, M.; Autschbach, J.; Wang, F. J. Mol. Struct.: THEOCHEM 2009, 914, 106-109
47. Stein, T.; Kronik, L.; Baer, R. J. Am. Chem. Soc. 2009, 131, 2818-2820
48. Kuritz, N.; Stein, T.; Baer, R.; Kronik, L. J. Chem. Theory Comput. 2011, 7, 2408-2415
49. Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. Phys. Rev. Lett. 2010, 105, 266802
50. Stein, T.; Kronik, L.; Baer, R. J. Chem. Phys. 2009, 131, 244119
51. Wu, Q.; Voorhis, T. V. Phys. Rev. A 2005, 72, 024502
52. Voityuk, A. A.; Rösch, N. J. Chem. Phys. 2002, 117, 5607
53. Frisch, M. J.; Trucks, G. W.; Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
54. Reimers, J. R. J. Chem. Phys. 2001, 115, 9103
55. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681
56. Lange, A. W.; Herbert, J. M. J. Phys. Chem. Lett. 2010, 1, 556-561
57. Lange, A. W.; Herbert, J. M. J. Chem. Phys. 2010, 133, 244111
58. York, D. M.; Karplus, M. J. Phys. Chem. A 1999, 103, 11060-11079
59. Matyushov, D. V. J. Chem. Phys. 2004, 120, 7532
60. Matyushov, D. V. J. Chem. Phys. 2005, 122, 044502
61. Ghorai, P. K.; Matyushov, D. V. J. Phys. Chem. A 2006, 110, 8857
62. Milischuk, A. A.; D., V. M.; Newton, M. D. Chem. Phys. 2006, 324, 172