Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Fernandez Alberti, S ^a   Roitberg, Adrian E ^b   Kleiman, Valeria D ^b   Nelson, T ^c   Tretiak, S ^c  

^a UNIVERSIDAD NACIONAL DE QUILMES   (Argentina)

^b University of Florida   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIRECTIONAL CHANGES; ELECTRONIC ENERGIES; ELECTRONIC EXCITED STATE; INTRAMOLECULAR ENERGY TRANSFER; NON-ADIABATIC; NON-ADIABATIC COUPLING; POLYPHENYLENE ETHYNYLENE; SPATIAL LOCALIZATION; TRANSFER MECHANISMS; TRANSIENT ELECTRONICS; TRANSITION DENSITY; TWO-STATE; ULTRA-FAST; VIBRATIONAL EXCITATION;

CHROMOPHORES; DENDRIMERS; ELECTRIC EXCITATION; EXCITED STATES; LASER EXCITATION; MOLECULAR DYNAMICS; ORGANIC POLYMERS;

ENERGY TRANSFER;

EID: 84871181235     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4745835     Document Type: Article

References (67)

1. K. M. Coakley and M. D. McGehee, Chem. Mater. 16, 4533 (2004). 10.1021/cm049654n
2. R. H. Friend, R. W. Gymer, A. B. Holmes, J. H. Burroughes, R. N. Marks, C. Taliani, D. D. C. Bradley, D. A. dos Santos, J. L. Bredas, M. Logdlund, and W. R. Salaneck, Nature (London) 397, 121 (1999). 10.1038/16393
3. R. H. Friend, Pure Appl. Chem. 73, 425 (2001). 10.1351/pac200173030425
4. M. A. Baldo, M. E. Thompson, and S. R. Forrest, Nature (London) 403, 750 (2000). 10.1038/35001541
5. J. L. Bredas, J. E. Norton, J. Cornil, and V. Coropceanu, Acc. Chem. Res. 42, 1691 (2009). 10.1021/ar900099h
6. D. G. Kuroda, C. P. Singh, Z. Peng, and V. D. Kleiman, Science 326, 263 (2009). 10.1126/science.1176524
7. S. Mukamel, Nature (London) 388, 425 (1997). 10.1038/41219
8. J. M. J. Fréchet, Science 263, 1710 (1994). 10.1126/science. 8134834
9. S. F. Swallen, Z. Zhu, J. S. Moore, and R. Kopelman, J. Phys. Chem. B 104, 3988 (2000). 10.1021/jp994284p
10. D. Rana and G. Gangopadhyay, Chem. Phys. Lett. 334, 314 (2001). 10.1016/S0009-2614(00)01421-4
11. Z. Xu, M. Kahr, K. L. Walker, C. L. Wilkins, and J. S. Moore, J. Am. Chem. Soc. 116, 4537 (1994). 10.1021/ja00090a002
12. C. Wu, S. V. Malinin, S. Tretiak, and V. Y. Chernyak, Nat. Phys. 2, 631, (2006). 10.1038/nphys389
13. R. Kopelman, M. Shortreed, Z. Y. Shi, W. Tan, Z. Xu, J. S. Moore, A. Bar-Haim, and J. Klafter, Phys. Rev. Lett. 78, 1239 (1997). 10.1103/PhysRevLett. 78.1239
14. W. Chao, S. V. Malinin, S. Tretiak, and V. Chernyak, Nat. Phys. 2, 631 (2006). 10.1038/nphys389
15. S. F. Swallen, R. Kopelman, J. S. Moore, and C. Devadoss, J. Mol. Struct. 485, 585 (1999). 10.1016/S0022-2860(99)00188-X
16. C. Devadoss, P. Bharathi, and J. S. Moore, J. Am. Chem. Soc. 118, 9635 (1996). 10.1021/ja961418t
17. M. R. Shortreed, S. F. Swallen, Z. Y. Shi, W. Tan, Z. Xu, C. Devadoss, J. S. Moore, and R. Kopelman, J. Phys. Chem. B 101, 6318 (1997). 10.1021/jp9705986
18. S. Fernandez-Alberti, V. D. Kleiman, S. Tretiak, and A. E. Roitberg, J. Phys. Chem. A 113, 7535 (2009). 10.1021/jp900904q
19. O. V. Prezhdo, W. R. Duncan, and V. V. Prezhdo, Prog. Surf. Sci. 84, 30 (2009). 10.1016/j.progsurf.2008.10.005
20. C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005). 10.1103/PhysRevLett.95.163001
21. W. R. Duncan and O. V. Prezhdo, Annu. Rev. Phys. Chem. 58, 143 (2007). 10.1146/annurev.physchem.58.052306.144054
22. B. F. Habenicht and O. V. Prezhdo, Nat. Nanotechnol. 3, 190 (2008). 10.1038/nnano.2008.78
23. E. R. Dunkel, S. Bonella, and D. F. Coker, J. Chem. Phys. 129, 114106 (2008). 10.1063/1.2976441
24. P. Huo and D. F. Coker, J. Chem. Phys. 133, 184108 (2010). 10.1063/1.3498901
25. J. C. Tully, J. Chem. Phys. 93, 1061 (1990). 10.1063/1.459170
26. I. Antol, M. Eckert-Maksic, M. Barbatti, and H. Lischka, J. Chem. Phys. 127, 234302 (2007). 10.1063/1.2806845
27. G. Zechmann, M. Barbatti, H. Lischka, J. Pittner, and V. Bonačić-Koutecký, Chem. Phys. Lett. 418, 377 (2006). 10.1016/j.cplett.2005.11.015
28. M. Barbatti, G. Granucci, M. Persico, and H. Lischka, Chem. Phys. Lett. 410, 276 (2005); 10.1016/j.cplett.2004.11.069
29. M. Barbatti, M. Ruckenbauer, and H. Lischka, J. Chem. Phys. 122, 17307 (2005). 10.1063/1.1888573
30. M. Pederzoli, J. Pittner, M. Barbatti, and H. Lischka, J. Phys. Chem. A 115, 11136 (2011). 10.1021/jp2013094
31. M. Ruckenbauer, M. Barbatti, B. Sellner, T. Muller, and H. Lischka, J. Phys. Chem. A 114, 12585 (2010). 10.1021/jp108844g
32. M. Barbatti, M. Vazdar, A. J. A. Aquino, M. Eckert-Maksić, and H. Lischka, J. Chem. Phys. 125, 164323 (2006). 10.1063/1.2363376
33. J. Clark, T. Nelson, S. Tretiak, G. Cirmi, and G. Lanzani, Nat. Phys. 8, 225 (2012). 10.1038/nphys2210
34. C. Devadoss, P. Bharathi, and J. S. Moore, J. Am. Chem. Soc. 118, 9635 (1996). 10.1021/ja961418t
35. Z. Xu, M. Kahr, K. L. Walker, C. L. Wilkins, and J. S. Moore, J. Am. Chem. Soc. 116, 4537 (1994). 10.1021/ja00090a002
36. S. Fernandez-Alberti, A. E. Roitberg, T. Nelson, and S. Tretiak, J. Chem. Phys. 137, 014512 (2012). 10.1063/1.4732536
37. T. Nelson, S. Fernandez-Alberti, V. Chernyak, A. E. Roitberg, and S. Tretiak, J. Phys. Chem. B 115, 5402 (2011). 10.1021/jp109522g
38. S. Tretiak, A. Saxena, R. L. Martin, and A. R. Bishop, Phys. Rev. Lett. 89, 097402 (2002). 10.1103/PhysRevLett.89.097402
39. S. Tretiak, A. Saxena, R. L. Martin, and A. R. Bishop, Proc. Natl. Acad. Sci. U.S.A. 100, 2185 (2003). 10.1073/pnas.0530132100
40. G. A. Worth, M. A. Robb, and B. Lasorne, Mol. Phys. 106, 2077 (2008). 10.1080/00268970802172503
41. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994). 10.1063/1.467455
42. J. C. Tully, " Nonadiabatic molecular dynamics.," Int. J. Quantum Chem. 40, 299 (1991). 10.1002/qua.560400830
43. S. Tretiak and S. Mukamel, Chem. Rev. 102, 3171 (2002). 10.1021/cr0101252
44. V. Chernyak, M. F. Schulz, S. Mukamel, S. Tretiak, and E. V. Tsiper, J. Chem. Phys. 113, 36 (2000). 10.1063/1.481770
45. S. Tretiak, C. Isborn, A. Niklasson, and M. Challacombe, J. Chem. Phys. 130, 054111 (2009). 10.1063/1.3068658
46. F. Furche and R. Ahlrichs, J. Chem. Phys. 117, 7433 (2002). 10.1063/1.1508368
47. S. Tretiak and V. Chernyak, J. Chem. Phys. 119, 8809 (2003). 10.1063/1.1614240
48. M. Tommasini, V. Chernyak, and S. Mukamel, Int. J. Quantum Chem. 85, 225 (2001). 10.1002/qua.1528
49. V. Chernyak and S. Mukamel, J. Chem. Phys. 112, 3572 (2000). 10.1063/1.480511
50. R. Send and F. Furche, J. Chem. Phys. 132, 044107 (2010). 10.1063/1.3292571
51. S. Mukamel, S. Tretiak, T. Wagersreiter, and V. Chernyak, Science. 277, 781 (1997). 10.1126/science.277.5327.781
52. S. Tretiak, V. Chernyak, and S. Mukamel, J. Chem. Phys. 105, 8914 (1996). 10.1063/1.472621
53. S. Tretiak, W. M. Zhang, V. Chernyak, and S. Mukamel, Proc. Nat. Acad. Sci. U.S.A. 96, 13003 (1999). 10.1073/pnas.96.23.13003
54. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985). 10.1021/ja00299a024
55. T. Nelson, S. Fernandez-Alberti, V. Chernyak, A. E. Roitberg, and S. Tretiak, J. Chem. Phys. 136, 054106 (2012). 10.1063/1.3679861
56. S. Tretiak, V. Chernyak, and S. Mukamel, J. Am. Chem. Soc. 119, 11408 (1997). 10.1021/ja9720164
57. S. Tretiak, V. Chernyak, and S. Mukamel, Chem. Phys. Lett. 259, 55 (1996). 10.1016/0009-2614(96)00790-7
58. M. G. Paterlini and D. M. Ferguson, Chem. Phys. 236, 243 (1998). 10.1016/S0301-0104(98)00214-6
59. S. Fernandez-Alberti, V. D. Kleiman, S. Tretiak, and A. E. Roitberg, J. Phys. Chem. Lett. 1, 2699 (2010). 10.1021/jz100794z
60. H. Hirai and O. Sugino, Phys. Chem. Chem. Phys. 11, 4570 (2009). 10.1039/b901144g
61. L. Verlet, Phys. Rev. 159, 98 (1967). 10.1103/PhysRev.159.98
62. T. Tada, D. Nozaki, M. Kondo, and K. Yoshizawa, J. Phys. Chem. B 107, 14204 (2003). 10.1021/jp0309724
63. J. L. Palma, E. Atas, L. Harrison, T. B. Marder, J. C. Collings, A. Beeby, J. S. Melinger, V. D. Kleiman, J. L. Krause, and A. E. Roitberg, J. Chem. Phys. C 114, 20702 (2010). 10.1021/jp1062918
64. See supplementary material at http://dx.doi.org/10.1063/1.4745835 E-JCPSA6-137-025292 for the distribution of the initial transition densities between the two-ring linear PE units and the time evolution of PC≡C.
65. R. J. Bell, P. Dean, and C. Hibbins-Butler, J Phys C: Solid State Phys. 3, 2111 (1970). 10.1088/0022-3719/3/10/013
66. S. N. Taraskin and S. R. Elliott, Phys Rev B 59, 8572 (1999). 10.1103/PhysRevB.59.8572
67. W. H. Miller, J. Chem. Phys. 136, 210901 (2012). 10.1063/1.4727849