Modeling of the Optical Properties of Cofacial Chromophore Pairs: Stilbenophane

Journal of Physical Chemistry A

Volumn 108, Issue 2, 2004, Pages 257-263

  Gierschner, Johannes ^a   Mack, Hans Georg ^a   Oelkrug, Dieter ^a   Waldner, Isabella ^b   Rau, Hermann ^b  

^a UNIVERSITY OF TÜBINGEN   (Germany)

^b UNIVERSITY OF HOHENHEIM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; DIMERIZATION; GROUND STATE; LIGHT ABSORPTION; MOLECULAR VIBRATIONS; MONOMERS; PHOTOCHEMICAL REACTIONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SINGLE CRYSTALS; SOLUTIONS; SPECTRUM ANALYSIS; SYNTHESIS (CHEMICAL); THIN FILMS; VECTORS; X RAY DIFFRACTION ANALYSIS;

INTERMOLECULAR VIBRONIC COUPLING; PHOTODIMERIZATION; QUANTUM CHEMISTRY;

CHROMOPHORES;

EID: 1642526477     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036952j     Document Type: Article

References (70)

1. Wu, C. C.; Korovyanko, O. J.; DeLong, M. C.; Vardeny, Z. V.; Ferraris, J. P. Synth. Met. 2003, 139, 735-738.
2. van Hutten, P. F.; Wildemann, J.; Meetsma, A.; Hadziioannou, G. J. Am. Chem. Soc. 1999, 121, 5910-5918.
3. Vaday, S.; Geiger, H. C.; Cleary, B.; Perlstein, J.; Whitten, D. G. J. Phys. Chem. B 1997, 101, 321-329.
4. Baker, K. N.; Fratini, A. V.; Resch, T.; Knachel, H. C.; Adams, W. W.; Socci, E. P.; Farmer, B. L. Polymer 1993, 34, 1571-1587.
5. (a) Antolini, L.; Horowitz, G.; Kouki, F.; Gamier, F. Adv. Mater. 1998, 10, 382-385.
6. (b) Siegrist, T.; Kloc, C.; Laudise, R. A.; Katz, H. E.; Haddon, R. C. Adv. Mater. 1998, 10, 379-382.
7. (a) Oelkrug, D.; Egelhaaf, H.-J.; Gierschner, J.; Tompert, A. Synth. Met. 1996, 76, 249-253.
8. (b) Egelhaaf, H.-J.; Gierschner, J.; Oelkrug, D. Synth. Met. 1996, 83, 221-226.
9. (c) Gierschner, J.; Egelhaaf, H.-J.; Oelkrug, D. Synth. Met. 1997, 84, 529-530.
10. (d) Oelkrug, D.; Tompert, A.; Gierschner, J.; Egelhaaf, H.-J.; Hanack, M.; Hohloch, M.; Steinhuber, E. J. Phys. Chem. A 1998, 102, 1902-1907.
11. (a) Spano, F. C. J. Chem. Phys. 2001, 114, 5376-5390.
12. (b) Spano, F. C. J. Chem. Phys. 2002, 116, 5877-5891.
13. (c) Spano, F. C. J. Chem. Phys. 2002, 117, 9961.
14. (d) Spano, F. C. J. Chem. Phys. 2003, 118, 981-994.
15. (a) Camerman, A.; Trotter, J. Acta Crystallogr. 1965, 18, 636-643.
16. (b) Hazell, A. C.; Larsen, F. K.; Lehmann, M. S. Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 1972, B28, 2977-2984.
17. Camerman, A.; Trotter, J. Proc. R. Soc. London A 1964, A279, 129-146.
18. Cohen, M. D.; Green, B. S.; Ludmer, Z.; Schmidt, G. M. J. Chem. Phys. Lett. 1970, 7, 486-490.
19. Gierschner, J.; Egelhaaf, H.-J.; Mack, H.-G.; Oelkrug, D.; Martinez-Alvarez, R.; Hanack, M. Synth. Met. 2003, 137, 1449-1450.
20. van Hutten, P. F.; Krasnikov, V. V.; Brouwer, H.-J.; Hadziioannou, G. Chem. Phys. 1999, 241, 139-154.
21. Renak, M. L.; Bartholomew, G. P.; Wang, S.; Ricotto, P. J.; Lachicotte, R. J.; Bazan, G. C. J. Am. Chem. Soc. 1999, 121, 7787-7799.
22. Schweikart, K.-H.; Hohloch, M.; Steinhuber, E.; Hanack, M.; Lüer, L.; Gierschner, J.; Egelhaaf, H.-J.; Oelkrug, D. Synth. Met. 2001, 121, 1641-1642.
23. (a) Schaller, R. D.; Lee, F. L.; Johnson, J. C.; Haber, L. H.; Saykally, R. J.; Vieceli, J.; Benjamin, I.; Nguyen, T.-Q.; Schwartz, B. J. J. Phys. Chem. B 2002, 106, 9496-9506.
24. (b) Bjorklund, T. G.; Lim, S.-H.; Bardeen, C. J. J. Phys. Chem. B 2001, 105, 11970-11977.
25. (c) Whitelegg, S. A.; Buckley, A.; Rahn, M. D.; Fox, A. M.; Bradley, D. D. C.; Palsson, L. O.; Samuel, I. D. W.; Webster, G. R.; Burn, P. L. Synth. Met. 2001, 119, 575-576.
26. (d) Jakubiak, R.; Yan, M.; Wan, W. C.; Hsieh, B. R.; Rothberg, L. J. Isr. J. Chem. 2000, 40, 153-157.
27. (e) Huser, T.; Yan, M. Synth. Met. 2001, 116, 333-337.
28. (f) Harrison, N. T.; Baigent, D. R.; Samuel, I. D. W.; Friend, R. H.; Grimsdale, A. C.; Moratti, S. C.; Holmes, A. B. Phys. Rev. 1996, B53, 15815-15822.
29. Förster, T.; Kasper, K. Z. Elektrochem. 1955, 59, 976-980.
30. Stevens, B.; Ban, M. I. Trans. Faraday Soc. 1964, 60, 1515-1523.
31. Cram, D. J.; Allinger, N. L.; Steinberg, H. J. Am. Chem. Soc. 1954, 76, 6132-6141.
32. Vala, M. T., Jr.; Haebig, J.; Rice, S. A. J. Chem. Phys. 1965, 43, 886-897.
33. Cram, D. J.; Steinberg, H. J. Am. Chem. Soc. 1951, 73, 5691-5704.
34. Brown, C. J.; Farthing, A. C. Nature 1949, 164, 915-916.
35. Henseler, D.; Hohlneicher, G. J. Phys. Chem. 1998, 102, 10828-10833.
36. Canuto, S.; Zerner, M. C. Chem. Phys. Lett. 1989, 157, 353-358.
37. Schenk, R.; Gregorius, H.; Meerholz, K.; Heinze, J.; Müllen, K. J. Am. Chem. Soc. 1991, 113, 2634-2647.
38. Bazan, G. C.; Oldham, W. J., Jr.; Lachicotte, R. J.; Tretiak, S.; Chernyak, V.; Mukamel, S. J. Am. Chem. Soc. 1998, 120, 9188-9204.
39. (a) Oldham, W. J., Jr.; Mio, Y.-J.; Lachicotte, R. J.; Bazan, G. C. J. Am. Chem. Soc. 1998, 120, 419-420.
40. (b) Wang, S.; Bazan, G. C.; Tretiak, S.; Mukamel, S. J. Am. Chem. Soc. 2000, 122, 1289-1297.
41. (c) Verdal, N.; Godbout, J. T.; Perkins, T. L.; Bartholomew, G. P.; Bazan, G. C.; Myers Kelley, A. Chem. Phys. Lett. 2000, 320, 95-103.
42. (d) Moran, A. M.; Bartholomew, G. P.; Bazan, G. C.; Myers Kelley, A. J. Phys. Chem. A 2002, 106, 4928-4937.
43. (e) Zyss, J.; Ledoux, I.; Volkov, S.; Chernyak, V.; Mukamel, S.; Bartholomew, G. P.; Bazan, G. C. J. Am. Chem. Soc. 2000, 122, 11956-11962.
44. (f) Bartholomew, G. P.; Ledoux, I.; Mukamel, S.; Bazan, G. C.; Zyss, J. J. Am. Chem. Soc. 2003, 124, 13480-13485.
45. Anger, I.; Sandros, K.; Sundahl, M.; Wennerström, O. J. Phys. Chem. 1993, 97, 1920-1923.
46. (a) Letsinger, R. L.; Wu, T. J. Am. Chem. Soc. 1994, 116, 811-812.
47. (b) Letsinger, R. L.; Wu, T. J. Am. Chem. Soc. 1995, 117, 7323-7328.
48. (c) Lewis, F. D.; Wu, T.; Burch, E. L.; Bassani, D. M.; Yang, Y.-S.; Schneider, S.; Jäger, W.; Letsinger, R. L. J. Am. Chem. Soc. 1995, 117, 8785-8792.
49. Rau; H.; Waldner, I. Phys. Chem. Chem. Phys. 2002, 4, 1776-1780.
50. Gierschner, J.; Mack, H.-G.; Lüer, L.; Oelkrug, D. J. Chem. Phys. 2002, 116, 8596-8609.
51. Gierschner, J.; Mack, H.-G.; Egelhaaf, H.-J.; Schweizer, S.; Doser, B.; Oelkrug, D. Synth. Met. 2003, 138, 311-315.
52. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
53. Zerner, M. C. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1991; Vol. II, pp 313-365.
54. Dewar, M. J. S.; Zoebish, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
55. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209-220.
56. Hyperchem 6.0, Hypercube, Inc., Gainesville, FL, 1999.
57. Negri, F.; Zgierski, M. Z. J. Chem. Phys. 1994, 100, 2571-2587.
58. Mazzucato, U. Pure Appl. Chem. 1982, 54, 1705-1721.
59. -1 lower, compared to that for t-SB (see Table 2), because of the inductive effect of the methanethiol groups.
60. For higher (lower) orbitals, L + m (H - m), with m = 2-5, the LCAO coefficients are mainly located at the phenyl moieties of the two t-SB units.
61. Cornil, J.; dos Santos, D. A.; Crispin, X.; Silbey, R.; Brédas, J. L. J. Am. Chem. Soc. 1998, 120, 1289-1299.
62. (a) Hochstrasser, R. M.; Kasha, M. Photochem. Photobiol. 1964, 3, 317-331.
63. (b) Kasha, M.; Rawls, H. R.; El-Bayoumi, M. A. Pure Appl. Chem. 1965, 11, 371-392.
64. Cornil, J.; Beljonne, D.; Brédas, J. L. J. Chem. Phys. 1995, 103, 834-841.
65. Canuto, S.; Zerner, M. C. J. Am. Chem. Soc. 1990, 112, 2114-2120.
66. Suzuki, T.; Mikami, N.; Ito, M. J. Phys. Chem. 1986, 90, 6431-6440.
67. (a) Syage, J. A.; Felker, P. M.; Zewail, A. H. J. Chem. Phys. 1984, 81, 4685-4705.
68. (b) Spangler, L. H.; van Zee, R.; Zwier, T. S. J. Phys. Chem. 1987, 91, 2782-2786.
69. (c) Urano, T.; Hamaguchi, H.; Tasumi, M.; Yamanouchi, K.; Tsuchiya, S.; Gustafson, T. L. J. Chem. Phys. 1989, 91, 3884-3894.
70. (d) Dyck, R. H.; McClure, D. S. J. Chem. Phys. 1962, 36, 2326-2345.