Understanding the optical band shape: Coumarin-153 steady-state spectroscopy

Journal of Physical Chemistry A

Volumn 105, Issue 37, 2001, Pages 8516-8532

  Matyushov, Dmitry V ^a   Newton, Marshall D ^b  

^a ARIZONA STATE UNIVERSITY   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; DYES; ENERGY GAP; SOLVENTS; SPECTROSCOPIC ANALYSIS;

OPTICAL TRANSITIONS;

CHROMOPHORES;

EID: 0035922573     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011074f     Document Type: Article

References (116)

1. (a) Mataga, N.; Kubota, T. Molecular Interactions and Electronic Spectra: Marcel Dekker: New York, 1970.
2. (b) Lax, M. J. Chem. Phys. 1952, 20, 1752.
3. (c) Kubo, R.; Toyozawa, Y. Prog. Theor. Phys. 1955, 13, 160.
4. (d) Englman, R.; Jortner, J. Mol. Phys. 1970, 18, 145.
5. (a) Pekar, S. I. Research in Electron Theory of Crystals; USAEC: Washington, DC, 1963.
6. (b) Gehlen, J. N.; Chandler, D. Kim, H. J.; Hynes, J. T. J. Phys. Chem. 1992, 96, 1748.
7. (c) Kim, H. J.; Hynes, J. T. J. Chem. Phys. 1992, 96, 5088.
8. (d) Matyushov, D. V.; Ladanyi, B. M. J. Chem. Phys. 1998, 108, 6362.
9. (e) Matyushov, D. V.; Ladanyi, B. M. J. Phys. Chem. A 1998, 102, 5027.
10. (a) Tomasi, J.; Cammi, R.; Mennucci, B. Int. J. Quantum Chem. 1999, 75, 783.
11. (b) Matyushov, D. V.; Schmid, R.; Ladanyi, B. M. J. Phys. Chem. B 1997, 101, 1035.
12. (c) Grozema, F. C.; van Duijnen, P. Th. J. Phys. Chem. A 1998, 102, 7984.
13. (a) Barbara, P. F.; Jarzeba, W. Adv. Photochem. 1990, 15, 1.
14. (b) Barbara, P.; Meyer, T. J.; Ratner, M. A. J. Phys. Chem. 1996, 100, 13148.
15. (c) Myers, A. B. Annu. Rev. Phys. Chem. 1998, 49, 267.
16. Matyushov, D. V.; Voth, G. A. J. Phys. Chem. A 2000, 104, 6470.
17. 26), and their mixing due to interaction of the vacuum transition dipole moment and the solvent reaction field in solution will tend to delocalize the charge distribution.
18. (a) Marcus, R. A. J. Chem. Phys. 1965, 43, 1261.
19. (b) Marcus, R. A. Annu. Rev. Phys. Chem. 1964, 15, 155.
20. 22c
21. (a) Hush, N. Progr. Inorg. Chem. 1967, 8, 391.
22. (b) Marcus, R. A. J. Phys. Chem. 1989, 93, 3078.
23. Bixon, M.; Jortner, J. Adv. Chem. Phys. 1999, 106, 35.
24. (a) Kjaer, A. M.; Ulstrup, J. J. Am. Chem. Soc. 1987, 109, 1934.
25. (b) Walker, G. C.; Åkesson, E.; Johnson, A. E.; Levinger, N. E.; Barbara, P. F. J. Phys. Chem. 1992, 96, 3728.
26. (c) Gould, I. R.; Noukakis, D.; Gomez-Jahn, L.; Goodman, J. L.; Farid, S. J. Am. Chem. Soc. 1993, 115, 4405.
27. (d) Cortés, J.; Heitele, H.; Jortner, J. J. Phys. Chem. 1994, 98, 2527.
28. (e) Morais, J.; Zimmt, M. B. J. Phys. Chem. 1995, 99, 8863.
29. Chan, P.; Meyer, T. J. Chem. Rev. 1998, 98, 1439.
30. 2〉 are, strictly speaking, spectral cumulants. We use the term spectral moment to comply with traditional spectroscopic terminology.
31. 36a of normal modes breaks down the equality of absorption and emission widths for vibrational modes.
32. (a) Newton, M. D. Chem. Rev. 1991, 91, 767.
33. (b) Newton, M. D. Adv. Chem. Phys. 1999, 106, 303.
34. (a) Gustavsson, T.; Baldacchino, G.; Mialocq, J.-C.; Pommeret, S. Chem. Phys. Lett. 1995, 236, 587.
35. (b) van der Meulen, P.; Jonkman, A. M.; Glasbeek, M. J. Phys. Chem. A 1998, 102, 1906.
36. (c) Nagarajan, V. Chem. Phys. Lett. 2000, 317, 203.
37. (a) Painelli, A.; Terenziani, F. Chem. Phys. Lett. 1999, 312, 211.
38. (b) Painelli, A.; Terenziani, F. J. Phys. Chem. A 2000, 104, 11041.
39. (c) Terenziani, F.; Painelli, A.; Comoretto, D. J. Phys. Chem. A 2000, 104, 11049.
40. Horng, M. L.; Gardecki, J. A.; Papazyan, A.; Maroncelli, M. J. Phys. Chem. 1995, 99, 17311.
41. Köhler, G.; Rechthaler, K.; Grabner, G.; Luboradzki, R.; Suwińska, K.; Rotkiewicz, K. J. Phys. Chem. A 1997, 101, 8518.
42. (a) Kuharski, R. A.; Bader, J. S.; Chandler, D.; Sprik, M.; Klein, M. L.; Impey, R. W. J. Chem. Phys. 1988, 89, 3248.
43. (b) King, G.; Warshel, A. J. Chem. Phys. 1990, 93, 8682.
44. (c) Yelle, R. B.; Ichiye, T. J. Phys. Chem. B 1997, 101, 4127.
45. (a) Maroncelli, M. J. Chem. Phys. 1991, 94, 2084.
46. (b) Carter, E. A.; Hynes, J. T. J. Chem. Phys. 1991, 94, 5961.
47. (c) Geissler, P. L.; Chandler, D. J. Chem. Phys. 2000, 113, 9759.
48. (a) Shemetulskis, N. E.; Loring, R. F. J. Chem. Phys. 1991, 95, 4756.
49. (b) Matyushov, D. V.; Ladanyi, B. M. J. Chem. Phys. 1997, 107, 1375.
50. (c) Richert, R. J. Chem. Phys: 2000, 113, 8404.
51. Zhou, H.-X.; Szabo, A. J. Chem. Phys. 1995, 103, 3481.
52. Fonseca, T.; Ladanyi, B. M. J. Mol. Phys. 1994, 60, 1.
53. (a) Re, M.; Laria, D. J. Phys. Chem. B 1997, 101, 10494.
54. (b) Graf, P.; Nitzan, A. Chem. Phys. 1998, 235, 297.
55. (c) Yamaguchi, T.; Kimura, Y.; Hirota, N. J. Chem. Phys. 1999, 111, 4169.
56. Cave, R.; Newton, M. D. Chem. Phys. Lett. 1996, 249, 15.
57. 5 The parameter Δe thus cannot be used to characterize delocalization in the inverted region characteristic of CT transitions in C153 (Figure 3 in ref 5).
58. Chowdhury, A.; Locknar, D. A.; Premvardhan, L. L.; Peteanu, L. A. J. Phys. Chem. A 1999, 103, 9614.
59. Matyushov, D. V.; Voth, G. A. J. Phys. Chem. A 1999, 103, 10981.
60. (a) Walker, G. C.; Barbara, P. F.; Doorn, S. K.; Dong, Y.; Hupp, J. P. J. Phys. Chem. 1991, 95, 5712.
61. (b) Kulinowski, K.; Gould, I. R.; Myers, A. B. J. Phys. Chem. 1995, 99, 9017.
62. (c) Britt, B. M.; McHale, J. L.; Friedrich, D. M. J. Phys. Chem. 1995, 99, 6347.
63. (d) Zong, Y.; McHale, J. L. J. Chem. Phys. 1997, 106, 4963.
64. Reynolds, L.; Gardecki, J. A.; Frankland, S. J. V.; Horng, M. L.; Maroncelli, M. J. Phys. Chem. 1996, 100, 10337.
65. Read, I.; Napper, A.; Zimmt, M. B.; Waldeck, D. H. J. Phys. Chem. A 2000, 104, 9385.
66. Perng, B. C.; Newton, M. D.; Raineri, F. O.; Friedman, H. L. J. Chem. Phys. 1996, 104, 7153, 7177.
67. Rainen, F. O.; Friedman, H. L. Adv. Chem. Phys. 1999, 107, 81.
68. Matyushov, D. V.; Voth, G. A. J. Chem. Phys. 1999, 111, 3630.
69. 0.
70. (a) Bursulaya, B. D.; Zichi, D. A.; Kim, H. J. J. Phys. Chem. 1995, 99, 10069.
71. (b) Ando, K. J. Chem. Phys. 1997, 107, 4585.
72. Kim, H. J.; Bursulaya, B. D. J. Chem. Phys. 1998, 108, 3277.
73. (a) Hoye, J. S.; Stell, G. J. Chem. Phys. 1980, 73, 461.
74. (b) Schweizer, K. S.; Chandler, D. J. Chem. Phys. 1983, 78, 4118.
75. (c) Patey, G. N.; Levesque, D.; Weis, J. J. Mol. Phys. 1986, 57, 337.
76. Mühlpfordt, A.; Schaz, R.; Ernsting, N. P.; Farztdinov, V.; Grimme, S. Phys. Chem. Chem. Phys. 1999, 1, 3209.
77. disp is the same for absorption and emission and is merely responsible for a uniform shift of both lines. Since our focus here on the Stokes shift and the width, the dispersion shift can be left out in considering the solvent effect on spectral band shapes.
78. Gould, I. R.; Noukakis, D.; Gomez-Jahn, L.; Young, R. H.; Goodman, J. L.; Farid, S. Chem. Phys. 1993, 176, 439.
79. ± is the "vertical" occupation number difference.
80. Anisotropic polarizabilities from ab initio calculations (see footnote g in Table 2) were used to test the dependence of the calculated parameters on the solute's polarizability anisotropy. Anisotropic polarizability leads to a higher magnitude of the fitted solute radius but generates almost equivalent band shapes when the fitted radius is used.
81. Schmid, R.; Matyushov, D. V. J. Phys. Chem. 1995, 99, 2393.
82. Vath, P.; Zimmt, M. B.; Matyushov, D. V.; Voth, G. A. J. Phys. Chem. B 1999, 103, 9130.
83. (a) Kumar, K.; Kurnikov, I. V.; Beratan, D. N.; Waldeck, D. H.; Zimmt, M. B. J. Phys. Chem. A 1998, 102, 5529.
84. (b) Vath, P.; Zimmt, M. B. J. Phys. Chem. A 2000, 104, 2626.
85. (c) Read, I.; Napper, A.; Kaplan, R.; Zimmt, M. B.; Waldeck, D. H. J. Am. Chem. Soc. 1999, 121, 10976.
86. (a) Khajehpour, M.; Kauffman, J. F. J. Phys. Chem. A 2000, 104, 9512.
87. (b) Kauffman, J. F. J. Phys. Chem. A 2001, 105, 3433.
88. (a) Matyushov, D. V.; Schmid, R. J. Chem. Phys. 1996, 105, 4729.
89. (b) Matyushov, D. V. Chem. Phys. 1996, 211, 47.
90. (c) Matyushov, D. V.; Ladanyi, B. M. J. Chem. Phys. 1999. 110, 994.
91. (a) Moyland, C. R. J. Phys. Chem. 1994, 98, 13513.
92. (b) Lewis, J. E.; Maroncelli, M. Chem. Phys. Lett. 1998, 282, 197.
93. (c) Smirnov, S. N.; Braun, C. L. Rev. Sci. Instrum. 1998, 69, 2875.
94. (d) Samanta, A.; Fessenden, R. W. J. Phys. Chem. A 2000, 104, 8577.
95. McCarthy, P. K.; Blanchard, G. J. J. Phys. Chem. 1993, 97, 12205.
96. Rechthaler, K.; Köhler, G. Chem. Phys. 1994, 189, 99.
97. Zerner, M. C.; Loew, G. H.; Kirchner, R. F.; Mueller-Westerhoff, U. T. J. Am. Chem. Soc. 1980, 102, 589.
98. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Repogle, E. S.; Gomberts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzales, C.; Pople, J. A. Gaussian 94, revision E.2; Gaussian, Inc.: Pittsbugh, PA, 1995.
99. Miller, K. J. J. Am. Chem. Soc. 1990, 112, 8533.
100. 31 report both the direct measurements of the absorption and emission spectral moments and the solvent-components only. The latter was obtained from the deconvolution of the optical line with the line in 2-methylbutane, according to eq 54. This procedure assumes decoupling of the vibrational and solvent modes, which does not hold for C153. In our analysis, we used therefore the total experimental Stokes shifts and widths.
101. Gustavsson, T.; Gulbinas, C. V.; Gurzadyan, G.; Mialocq, J.-C.; Pommeret, S.; Soegius, M.; van der Meulen, P. J. Phys. Chem. A 1998, 102, 4229.
102. Matyushov, D. V.; Schmid, R. J. Chem. Phys. 1996, 104, 8627.
103. 42 This fact, however, does not affect the necessity to include the dependence of the FC factor on the interaction term in eq 60 in cases of large transition dipoles solvated by polar solvents.
104. Matyushov, D. V.; Voth, G. A. J. Phys. Chem. A 2000, 104, 6485.
105. Matyushov, D. V. J. Chem. Phys. 2001, 115, in press.
106. (a) Kakitani, T.; Mataga, N. J. Phys. Chem. 1985, 89, 8.
107. (b) Fonseca, T.; Ladanyi, B. M.; Hynes, J. T. J. Phys. Chem. 1992, 96, 4085.
108. Lambert, C.; Nöll, G. J. Am. Chem. Soc. 1999, 121, 8434.
109. Nelsen, S. F. Chem. Eur. J. 2000, 6, 581.
110. (a) Wang, C.; Mohney, B. K.; Williams, R. D.; Petrov, V.; Hupp, J. T.; Walker, G. C. J. Am. Chem. Soc. 1998, 120, 5848.
111. (b) Wang, C.; Mohney, B. K.; Akhremitchev, B. B.; Walker, G. C. J. Phys. Chem. A 2000, 104, 4314.
112. (c) Lobaugh, J.; Rossky, P. J. J. Phys. Chem. A 2000, 104, 899.
113. Kovalenko, S. A.; Eilers-König, N.; Senyushkina, T. A.; Ernsting, N. P. J. Phys. Chem. A 2001, 105, 4834.
114. (a) Wertheim, M. S. Mol. Phys. 1979, 34, 1109.
115. (b) Joslin, C. G.; Gray, C. G.; Gubbins, K. E. Mol. Phys. 1985, 54, 1117.
116. Matyushov, D. V.; Voth, G. A. J. Chem. Phys. 2000, 113, 5413.