Interference between Coulombic and CT-mediated couplings in molecular aggregates: H- to J-aggregate transformation in perylene-based π-stacks

Journal of Chemical Physics

Volumn 143, Issue 24, 2015, Pages

  Hestand, Nicholas J ^a   Spano, Frank C ^a  

^a Temple University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COUPLINGS; EXCITONS; HAMILTONIANS; MOLECULES; POLYCYCLIC AROMATIC HYDROCARBONS; WAVE FUNCTIONS;

CLASSIFICATION SCHEME; ELECTRONIC COUPLING; INTRAMOLECULAR VIBRATION; MOLECULAR AGGREGATE; NEIGHBORING MOLECULES; PERYLENE BISIMIDE SYSTEMS; SPATIAL DEPENDENCE; TRANSVERSE DISPLACEMENTS;

AGGREGATES;

EID: 84954069777     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4938012     Document Type: Article

References (76)

1. G. Scheibe, Kolloid-Z. 82 (1), 1-14 (1938). 10.1007/BF01509409
2. E. E. Jelley, Nature 138, 1009-1010 (1936). 10.1038/1381009a0
3. M. Kasha, Radiat. Res. 20 (1), 55-70 (1963). 10.2307/3571331
4. E. G. Mcrae and M. Kasha, J. Chem. Phys. 28, 721-722 (1958). 10.1063/1.1744225
5. R. M. Hochstrasser and M. Kasha, Photochem. Photobiol. 3, 317-331 (1964). 10.1111/j.1751-1097.1964.tb08155.x
6. M. Kasha, Discuss. Faraday Soc. 9, 14-19 (1950). 10.1039/df9500900014
7. F. Wurthner, T. E. Kaiser, and C. R. Saha-Moller, Angew. Chem., Int. Ed. 50, 3376-3410 (2011). 10.1002/anie.201002307
8. D. M. Eisele, J. Knoester, S. Kirstein, J. P. Rabe, and D. A. Vanden Bout, Nat. Nanotechnol. 4 (10), 658-663 (2009). 10.1038/nnano.2009.227
9. K. A. Clark, C. W. Cone, and D. A. Vanden Bout, J. Phys. Chem. C 117 (50), 26473-26481 (2013). 10.1021/jp409573h
10. K. A. Clark, E. L. Krueger, and D. A. Vanden Bout, J. Phys. Chem. Lett. 5 (13), 2274-2282 (2014). 10.1021/jz500634f
11. F. Zsila, Z. Bikadi, Z. Keresztes, J. Deli, and M. Simonyi, J. Phys. Chem. B 105 (39), 9413-9421 (2001). 10.1021/jp011626u
12. F. Zsila, J. Deli, Z. Bikadi, and M. Simonyi, Chirality 13 (10), 739-744 (2001). 10.1002/chir.10011
13. F. C. Spano, J. Am. Chem. Soc. 131 (12), 4267-4278 (2009). 10.1021/ja806853v
14. J. Gierschner, H.-J. Egelhaaf, and D. Oelkrug, Synth. Met. 84, 529-530 (1997). 10.1016/S0379-6779(97)80846-6
15. D. Oelkrug, H.-J. Egelhaaf, J. Gierschner, and A. Tompert, Synth. Met. 76, 249-253 (1996). 10.1016/0379-6779(95)03464-1
16. H.-J. Egelhaaf, J. Gierschner, and D. Oelkrug, Synth. Met. 83, 221-226 (1996). 10.1016/S0379-6779(96)04475-X
17. J. Gierschner, L. Luer, B. Milian-Medina, D. Oelkrug, and H. J. Egelhaaf, J. Phys. Chem. Lett. 4 (16), 2686-2697 (2013). 10.1021/jz400985t
18. A. D. Shaller, W. Wang, H. Y. Gan, and A. D. Q. Li, Angew. Chem., Int. Ed. 47 (40), 7705-7709 (2008). 10.1002/anie.200802606
19. V. Dehm, Z. J. Chen, U. Baumeister, P. Prins, L. D. A. Siebbeles, and F. Wurthner, Org. Lett. 9 (6), 1085-1088 (2007). 10.1021/ol0700963
20. F. Wurthner, Chem. Commun. 2004 (14), 1564-1579. 10.1039/B401630K
21. J. Seibt, P. Marquetand, V. Engel, Z. Chen, V. Dehm, and F. Wurthner, Chem. Phys. 328, 354-362 (2006). 10.1016/j.chemphys.2006.07.023
22. S. Ghosh, X.-Q. Li, V. Stepanenko, and F. Wurthner, Chem.-Eur. J. 14, 11343-11357 (2008). 10.1002/chem.200801454
23. J. Clark, C. Silva, R. H. Friend, and F. C. Spano, Phys. Rev. Lett. 98 (20), 206406 (2007). 10.1103/PhysRevLett.98.206406
24. F. C. Spano, J. Clark, C. Silva, and R. H. Friend, J. Chem. Phys. 130 (7), 074904 (2009). 10.1063/1.3076079
25. F. C. Spano, J. Chem. Phys. 122, 234701 (2005). 10.1063/1.1914768
26. F. C. Spano, Chem. Phys. 325, 22-35 (2006). 10.1016/j.chemphys.2005.08.019
27. G. D. Scholes, Annu. Rev. Phys. Chem. 54, 57-87 (2003). 10.1146/annurev.physchem.54.011002.103746
28. T. Forster, Ann. Phys. 437, 55 (1948). 10.1002/andp.19484370105
29. D. L. Dexter, J. Chem. Phys. 21, 836 (1953). 10.1063/1.1699044
30. R. D. Harcourt, K. P. Ghiggino, G. D. Scholes, and S. Speiser, J. Chem. Phys. 105 (5), 1897-1901 (1996). 10.1063/1.472060
31. R. D. Harcourt, G. D. Scholes, and K. P. Ghiggino, J. Chem. Phys. 101 (15), 10521-10525 (1994). 10.1063/1.467869
32. H. Yamagata, C. M. Pochas, and F. C. Spano, J. Phys. Chem. B 116, 14494-14503 (2012). 10.1021/jp309407r
33. P. M. Kazmaier and R. Hoffmann, J. Am. Chem. Soc. 116 (21), 9684-9691 (1994). 10.1021/ja00100a038
34. J. Vura-Weis, M. A. Ratner, and M. R. Wasielewski, J. Am. Chem. Soc. 132 (6), 1738-1739 (2010). 10.1021/ja907761e
35. L. Gisslen and R. Scholz, Phys. Rev. B 80 (11), 115309 (2009). 10.1103/PhysRevB.80.115309
36. M. C. R. Delgado, E.-G. Kim, D. A. da Silva Filho, and J.-L. Bredas, J. Am. Chem. Soc. 132 (10), 3375-3387 (2010). 10.1021/ja908173x
37. J. Ide, R. Mereau, L. Ducasse, F. Castet, Y. Olivier, N. Martinelli, J. Cornil, and D. Beljonne, J. Phys. Chem. B 115 (18), 5593-5603 (2011). 10.1021/jp111422v
38. L. Gisslen and R. Scholz, Phys. Rev. B 83 (15), 155311 (2011). 10.1103/PhysRevB.83.155311
39. G. Klebe, F. Graser, E. Hädicke, and J. Berndt, Acta Crystallogr., Sect. B: Struct. Sci. 45 (1), 69-77 (1989). 10.1107/S0108768188010407
40. B. A. Gregg and M. E. Kose, Chem. Mater. 20 (16), 5235-5239 (2008). 10.1021/cm800813h
41. H. Yamagata, D. S. Maxwell, J. Fan, K. R. Kittilstved, A. L. Briseno, M. D. Barnes, and F. C. Spano, J. Phys. Chem. C 118 (49), 28842-28854 (2014). 10.1021/jp509011u
42. N. J. Hestand, R. Tempelaar, J. Knoester, T. L. C. Jansen, and F. C. Spano, Phys. Rev. B 91 (19), 195315 (2015). 10.1103/PhysRevB.91.195315
43. F. C. Spano and C. Silva, Annu. Rev. Phys. Chem. 65, 477 (2014). 10.1146/annurev-physchem-040513-103639
44. H. Yamagata and F. C. Spano, J. Chem. Phys. 136 (18), 184901 (2012). 10.1063/1.4705272
45. F. C. Spano, Acc. Chem. Res. 43 (3), 429-439 (2010). 10.1021/ar900233v
46. M. Hoffmann, K. Schmidt, T. Fritz, T. Hasche, V. M. Agranovich, and K. Leo, Chem. Phys. 258 (1), 73-96 (2000). 10.1016/S0301-0104(00)00157-9
47. M. Hoffmann and Z. G. Soos, Phys. Rev. B 66, 024305 (2002). 10.1103/PhysRevB.66.024305
48. F. Gao, Y. Zhao, and W. Liang, J. Phys. Chem. B 115 (12), 2699-2708 (2011). 10.1021/jp107449v
49. S. Yagai, T. Seki, T. Karatsu, A. Kitamura, and F. Wurthner, Angew. Chem., Int. Ed. 47 (18), 3367-3371 (2008). 10.1002/anie.200705385
50. A. Sarbu, L. Biniek, J.-M. Guenet, P. J. Mesini, and M. Brinkmann, J. Mater. Chem. C 3 (6), 1235-1242 (2015). 10.1039/C4TC02444C
51. R. F. Fink, J. Seibt, V. Engel, M. Renz, M. Kaupp, S. Lochbrunner, H. M. Zhao, J. Pfister, F. Wurthner, and B. Engels, J. Am. Chem. Soc. 130 (39), 12858-12859 (2008). 10.1021/ja804331b
52. M. B. Smith and J. Michl, Chem. Rev. 110 (11), 6891-6936 (2010). 10.1021/cr1002613
53. W. L. Liu, V. Settels, P. H. P. Harbach, A. Dreuw, R. F. Fink, and B. Engels, J. Comput. Chem. 32 (9), 1971-1981 (2011). 10.1002/jcc.21781
54. R. J. Magyar and S. Tretiak, J. Chem. Theory Comput. 3 (3), 976-987 (2007). 10.1021/ct600282k
55. H. Li, R. Nieman, A. J. A. Aquino, H. Lischka, and S. Tretiak, J. Chem. Theory Comput. 10 (8), 3280-3289 (2014). 10.1021/ct500072f
56. H. Yamagata, J. Norton, E. Hontz, Y. Olivier, D. Beljonne, J. L. Bredas, R. J. Silbey, and F. C. Spano, J. Chem. Phys. 134 (20), 204703 (2011). 10.1063/1.3590871
57. M. H. Hennessy, Z. G. Soos, R. A. Pascal, and A. Girlando, Chem. Phys. 245, 199-212 (1999). 10.1016/S0301-0104(99)00082-8
58. F. C. Spano, J. Chem. Phys. 116, 5877-5891 (2002). 10.1063/1.1446034
59. H. Yamagata and F. C. Spano, J. Chem. Phys. 135 (5), 054906 (2011). 10.1063/1.3617432
60. M. R. Philpott, J. Chem. Phys. 55, 2039-2054 (1971). 10.1063/1.1676371
61. A. Stradomska and P. Petelenz, J. Chem. Phys. 131 (4), 044507 (2009). 10.1063/1.3182852
62. R. E. Merrifield, J. Chem. Phys. 34, 1835-1839 (1961). 10.1063/1.1701086
63. J. C. Chang, J. Chem. Phys. 67 (9), 3901-3909 (1977). 10.1063/1.435427
64. K. A. Kistler, F. C. Spano, and S. Matsika, J. Phys. Chem. B 117 (7), 2032-2044 (2013). 10.1021/jp310603z
65. D. Beljonne, J. Cornil, R. Silbey, P. Millie, and J. L. Bredas, J. Chem. Phys. 112, 4749-4758 (2000). 10.1063/1.481031
66. V. Czikklely, H. D. Forsterling, and H. Kuhn, Chem. Phys. Lett. 6 (3), 207-210 (1970). 10.1016/0009-2614(70)80220-2
67. S. Siddiqui and F. C. Spano, Chem. Phys. Lett. 308, 99-105 (1999). 10.1016/S0009-2614(99)00577-1
68. M. M. El-Nahhas, H. Abdel-Khalek, and E. Salem, Adv. Condens. Matter Phys. 2012, 698934. 10.1155/2012/698934
69. J. M. Giaimo, J. V. Lockard, L. E. Sinks, A. M. Scott, T. M. Wilson, and M. R. Wasielewski, J. Phys. Chem. A 112, 2322-2330 (2008). 10.1021/jp710847q
70. E. E. Neuteboom, S. C. J. Meskers, E. W. Meijer, and R. A. J. Janssen, Macromol. Chem. Phys. 205 (2), 217-222 (2004). 10.1002/macp.200300044
71. J. M. Lim, P. Kim, M. C. Yoon, J. Sung, V. Dehm, Z. J. Chen, F. Wurthner, and D. Kim, Chem. Sci. 4 (1), 388-397 (2013). 10.1039/C2SC21178E
72. K. Balakrishnan, A. Datar, T. Naddo, J. Huang, R. Oitker, M. Yen, J. Zhao, and L. Zang, J. Am. Chem. Soc. 128 (22), 7390-7398 (2006). 10.1021/ja061810z
73. B. A. Jones, A. Facchetti, M. R. Wasielewski, and T. J. Marks, J. Am. Chem. Soc. 129 (49), 15259-15278 (2007). 10.1021/ja075242e
74. E. A. Margulies, L. E. Shoer, S. W. Eaton, and M. R. Wasielewski, Phys. Chem. Chem. Phys. 16 (43), 23735-23742 (2014). 10.1039/C4CP03107E
75. H. Liu, L. Shen, Z. Cao, and X. Li, Phys. Chem. Chem. Phys. 16 (31), 16399-16406 (2014). 10.1039/C4CP01002G
76. See supplementary material at http://dx.doi.org/10.1063/1.4938012 E-JCPSA6-143-032548 for details of the absorption spectrum calculation.