Theoretical investigation of the ground and excited states of coumarin 151 and coumarin 120

Journal of Physical Chemistry A

Volumn 106, Issue 40, 2002, Pages 9294-9305

  Cave, Robert J ^a   Burke, Kieron ^b   Castner Jr , Edward W ^b  

^a HARVEY MUDD COLLEGE   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPLEXATION; ELECTRONS; GROUND STATE; HYDROGEN BONDS; WATER;

ELECTRON TRANSFER;

DYES;

EID: 0037058081     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026071x     Document Type: Article

References (123)

1. Dye Lasers, 3rd ed.; Schäfer, F.P., Ed.; Springer-Verlag: Berlin, New York, 1990; Vol. 1, p 244.
2. Horng, M.L.; Gardecki, J.A.; Papazyan, A.; Maroncelli, M. J. Phys. Chem. 1995, 99, 17 311-37.
3. Horng, M.L.; Gardecki, J.A.; Maroncelli, M. J. Phys. Chem. A 1997, 101, 1030-1047.
4. Nemkovich, N.A.; Baumann, W.; Reis, H.; Zvinevich, Y.V. Proc. SPIE-Int. Soc. Opt. Eng. 1997, 2980, 390-399.
5. Nemkovich, N.A.; Reis, H.; Baumann, W. J. Lumin. 1997, 71, 255-263.
6. Nemkovich, N.A.; Baumann, V.; Reis, H.; Zvinevich, Y.V.; Rubinov, A.N. Opt. Spektrosk. 1999, 87, 805-812.
7. Parkanyi, C.; Antonious, M.S.; Aaron, J.J.; Buna, M.; Tine, A.; Cisse, L. Spectrosc. Lett. 1994, 27, 439-49.
8. Samanta, A.; Fessenden, R.W. J. Phys. Chem. A 2000, 104, 8577-8582.
9. Maroncelli, M.; Castner, E.W., Jr.; Webb, S.P.; Fleming, G.R. Springer Ser. Chem. Phys. 1986, 46, 303-7.
10. Maroncelli, M.; Fleming, G.R. J. Chem. Phys. 1987, 86, 6221-6239.
11. Maroncelli, M.; Fleming, G.R. J. Chem. Phys. 1988, 89, 875-81.
12. Nagarajan, V.; Brearley, A.M.; Kang, T.J.; Barbara, P.F. J. Chem. Phys. 1987, 86, 3183-96.
13. Kahlow, M.A.; Kang, T.J.; Barbara, P.F. J. Chem. Phys. 1988, 88, 2372-8.
14. Barbara, P.F.; Jarzeba, W. Adv. Photochem. 1990, 15, 1-68.
15. Rosenthal, S.J.; Jimenez, R.; Fleming, G.R.; Kumar, P.V.; Maroncelli, M. J. Mol. Liquids 1994, 60, 25-56.
16. Jimenez, R.; Fleming, G.R.; Kumar, P.V.; Maroncelli, M. Nature 1994, 369, 471-473.
17. Vajda, S.; Jimenez, R.; Rosenthal, S.J.; Fidler, V.; Fleming, G.R.; Castner, E.W., Jr. J. Chem. Soc., Faraday Trans. 1995, 91, 867-873.
18. Pal, H.; Nagasawa, Y.; Tominaga, K.; Kumazaki, S.; Yoshihara, K. J. Chem. Phys. 1995, 102, 7758-7760.
19. Sarkar, N.; Datta, A.; Das, S.; Bhattacharyya, K. J. Phys. Chem. 1996, 100, 15483-15486.
20. Sarkar, N.; Das, K.; Datta, A.; Das, S.; Bhattacharyya, K. J. Phys. Chem. 1996, 100, 10 523-10 527.
21. Riter, R.E.; Kimmel, J.R.; Undiks, E.P.; Levinger, N.E. J. Phys. Chem. B 1997, 101, 8292-8297.
22. Riter, R.E.; Willard, D.M.; Levinger, N.E. J. Phys. Chem. B 1998, 102, 2705-2714.
23. Pant, D.; Levinger, N.E. Chem. Phys. Lett. 1998, 292, 200-206.
24. Chudoba, C.; Nibbering, E.T.J.; Elsaesser, T. Dynamics of Site-Specific Excited-State Solute-Solvent Interactions as Probed by Femto-second Vibrational Spectroscopy. In Ultrafast Phenomena XI; Elsaesser, T., Fujimoto, J.G., Wiersma, D.A., Zinth, W., Eds.; Springer: Berlin, 1998; Vol. 63, pp 535-537.
25. Nibbering, E.T.J.; Chudoba, C.; Elsaesser, T. Isr. J. Chem. 1999, 39, 333-346.
26. Nibbering, E.T.J.; Elsaesser, T. Appl. Phys. B: Lasers Opt. 2000, 71, 439-441.
27. Changenet-Barret, P.; Choma, C.T.; Gooding, E.F.; DeGrado, W.F.; Hochstrasser, R.M. J. Phys. Chem. B 2000, 104, 9322-9329.
28. Frauchiger, L.; Shirota, H.; Uhrich, K.E.; Castner, E.W., Jr. J. Phys. Chem. B 2002, 106, 7463-7468.
29. Shirota, H.; Castner, E.W., Jr. J. Chem. Phys. 2000, 112, 2367-2376.
30. Jones, G.I.; Griffin, S.F.; Choi, C.-Y.; Bergmark, W.R. J. Org. Chem. 1984, 49, 2705-2708.
31. Jones, G., II.; Jackson, W.R.; Choi, C.Y.; Bergmark, W.R. J. Phys. Chem. 1985, 89, 294-300.
32. Nagasawa, Y.; Yartsev, A.P.; Tominaga, K.; Johnson, A.E.; Yoshihara, K. J. Am. Chem. Soc. 1993, 115, 7922-7923.
33. Nagasawa, Y.; Yartsev, A.P.; Tominaga, K.; Johnson, A.E.; Yoshihara, K. J. Chem. Phys. 1994, 101, 5717-5726.
34. Nagasawa, Y.; Yartsev, A.P.; Tominaga, K.; Bisht, P.B.; Johnson, A.E.; Yoshihara, K. J. Phys. Chem. 1995, 99, 653-662.
35. Yoshihara, K.; Yartsev, A.; Nagasawa, Y.; Kandori, H.; Douhal, A.; Kemnitz, K. Pure Appl. Chem. 1993, 65, 1671-1675.
36. Yoshihara, K.; Nagasawa, Y.; Yartsev, A.P.; Kumazaki, S.; Kandori, H.; Johnson, A.E.; Tominaga, K. J. Photochem. Photobiol. A: Chem. 1994, 80.
37. Yoshihara, K.; Tominaga, K.; Nagasawa, Y. Bull. Chem. Soc. Jpn. 1995, 68, 696-712.
38. Yoshihara, K. Dynamical Aspects of Intermolecular Electron Transfer; International Symposium on Electron Transfer in Proteins and Supramolecular Assemblies at Interfaces, 1996, Shonan Village, Kanagawa, Japan.
39. Yoshihara, K.; Pal, H.; Shirota, H.; Nagasawa, Y.; Tominaga, K. Effects of Vibrations in Chemical Dynamics: High-Frequency Vibrational and Low-Frequency Solvent Dynamical Effects on Intermolecular Electron Transfer. In Los Alamos National Laboratory Report, Presented at the Seventh International Conference on Time-Resolved Vibrational Spectroscopy, Los Angeles, California, 1995; LA-13290-C, 69-73.
40. Shirota, H.; Pal, H.; Tominaga, K.; Yoshihara, K. Chem. Phys. 1998, 236, 355-364.
41. Shirota, H.; Pal, H.; Tominaga, K.; Yoshihara, K. J. Phys. Chem. A 1998, 102, 3089-3102.
42. Pal, H.; Shirota, H.; Tominaga, K.; Yoshihara, K. J. Chem. Phys. 1999, 110, 11 454-11 465.
43. Yoshihara, K. Ultrafast Intermolecular Electron Transfer in Solution. In Electron Transfer: From Isolated Molecules to Biomolecules, Part 2; Adv. Chem. Phys. 1999, 107, 371-402.
44. Castner, E.W., Jr.; Kennedy, D.; Cave, R.J. J. Phys. Chem. A 2000, 103, 2869-2885.
45. Zerner, M.C.; Loew, G.H.; Kirchner, R.F.; Mueller-Westerhoff, U.T. J. Am. Chem. Soc. 1980, 102, 589.
46. Cave, R.J.; Newton, M.D. Chem. Phys. Lett. 1996, 249, 15-19.
47. Cave, R.J.; Newton, M.D. J. Chem. Phys. 1997, 106, 9213.
48. Koch, W.; Holthausen, M.C. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Weinheim, 2001.
49. Parr, R.G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford: New York, 1989.
50. Petersilka, M.; Gossman, U.J.; Gross, E.K.U. Phys. Rev. Lett. 1996, 76, 1212.
51. Casida, M.E. Time-Dependent Density Functional Response Theory for Molecules. In Recent Advances in Density Functional Theory Methods, Part I; Chong, D.P., Ed.; World Scientific: Singapore, 1995; pp 155-193.
52. Casida, M.E. Time-Dependent Density Functional Response Theory of Molecular Systems: Theory, Computational Methods, and Functionals. In Recent Developments and Applications of Modern Density Functional Theory; Seminario, J.M., Ed.; Elsevier: Amsterdam, 1996; p 391.
53. Runge, E.; Gross, E.K.U. Phys. Rev. Lett. 1984, 52, 997.
54. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675.
55. Adamo, C.; Barone, V. Chem. Phys. Lett. 1999, 314, 152-157.
56. Adamo, C.; Scuseria, G.E.; Barone, V. J. Chem. Phys. 1999, 111, 2889-2899.
57. Adamo, C.; Barone, V. Chem. Phys. Lett. 2000, 330, 152-160.
58. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454-464.
59. Bauernschmitt, R.; Ahlrichs, R.; Hennrich, F.H.; Kappes, M.M. J. Am. Chem. Soc. 1998, 120, 5052-5059.
60. Beck, M.E.; Rebentisch, R.; Hohlneicher, G.; Fulscher, M.P.; Serrano-Andres, L.; Roos, B.O. J. Chem. Phys. 1997, 107, 9464-9474.
61. Hirata, S.; Head-Gordon, M.; Bartlett, R.J. J. Chem. Phys. 1999, 111, 10 774-10 786.
62. Hirata, S.; Head-Gordon, M. Chem. Phys. Lett. 1999, 314, 291-299.
63. Hirata, S.; Lee, T.J.; Head-Gordon, M. J. Chem. Phys. 1999, 111, 8904-8912.
64. van Gisbergen, S.J.A.; Rosa, A.; Ricciardi, G.; Baerends, E.J. J. Chem. Phys. 1999, 111, 2499-2506.
65. Guillaumont, D.; Nakamura, S. Dyes Pigm. 2000, 46, 85-92.
66. Jean, J.M.; Hall, K.B. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 37-41.
67. Pryor, B.A.; Palmer, P.M.; Andrews, P.M.; Berger, M.B.; Topp, M.R. J. Phys. Chem. A 1998, 102, 3284-3292.
68. Pryor, B.A.; Palmer, P.M.; Chen, Y.; Topp, M.R. Chem. Phys. Lett. 1999, 299, 536-544.
69. Palmer, P.M.; Chen, Y.; Topp, M.R. Chem. Phys. Lett. 2000, 321, 62-70.
70. Palmer, P.M.; Chen, Y.; Topp, M.R. Chem. Phys. Lett. 2000, 318, 440-447.
71. Redchenko, V.V.; Safronov, A.I.; Kirpichenok, M.A.; Grandberg, I.I.; Traven, V.F. Zh. Obshch. Khim. 1992, 52, 2313-18.
72. McCarthy, P.K.; Blanchard, G.J. J. Phys. Chem. 1993, 97, 12 205-12 209.
73. Raineri, F.O.; Perng, B.-C.; Friedman, H.L. Electrochim. Acta 1997, 42, 2749-2761.
74. Muhlpfordt, A.; Schanz, R.; Ernsting, N.P.; Farztdinov, V.; Grimme, S. Phys. Chem. Chem. Phys. 1999, 1, 3209-3218.
75. Matyushov, D.V.; Voth, G.A. J. Phys. Chem. A 2000, 104, 6470-6484.
76. Matyushov, D.V.; Newton, M.D. J. Phys. Chem. A 2001, 105, 8516-8532.
77. Morimoito, A.; Yatsuhashi, T.; Shimada, T.; Biczok, L.; Tryk, D.A.; Inone, H. J. Phys. Chem. A 2001, 105, 10488-10496.
78. Finley, J.; Malmqvist, P.A.; Roos, B.O.; Serrano-Andres, L. Chem. Phys. Lett. 1998, 288, 299-306.
79. Roos, B.O.; Andersson, K.; Fulscher, M.P.; Malmqvist, P.A.; Serrano-Andres, L.; Pierloot, K.; Merchan, M. Multiconfigurational perturbation theory: Applications in electronic spectroscopy. Adv. Chem. Phys. 1996, 93, 137-144.
80. Roos, B.O. Acc. Chem. Res. 1999, 32, 137-144.
81. Ditchfield, R.; Hehre, W.J.; Pople, J.A. J. Chem. Phys. 1971, 54, 724.
82. Hariharan, P.C.; Pople, J.A. Mol. Phys. 1974, 27, 209.
83. Hehre, W.J.; Ditchfield, R.; Pople, J.A. J. Chem. Phys. 1972, 56, 2257.
84. Clark, T.; Chandrasekhar, J.; Sptiznagel, G.W.; Schleyer, P.V.R. J. Comput. Chem. 1983, 4, 294.
85. Krishnan, R.; Binkley, J.S.; Seeger, R.; Pople, J.A. J. Chem. Phys. 1980, 72, 650.
86. McLean, A.D.; Chandler, G.S. J. Chem. Phys. 1980, 72, 5639.
87. Sadlej, A.J. Collect. Czech. Chem. Commun. 1988, 53, 1995.
88. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
89. Dewar, M.J.S.; Zoebisch, E.G.; Healy, E.F. J. Am. Chem. Soc. 1985, 107, 3902-3909.
90. Stratmann, R.E.; Scuseria, G.E.; Frisch, M.J. J. Chem. Phys. 1998, 109, 8218-8224.
91. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
92. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785.
93. Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
94. Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rep. Lett. 1997, 78, 1396.
95. Perdew, J.P.; Ernserhof, M.; Burke, K. J. Chem. Phys. 1996, 105, 9982.
96. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6170.
97. Kurth, S.; Perdew, J.P.; Blaha, P. Int. J. Quantum Chem. 1999, 75, 889.
98. Cave, R.J.; Castner, E.W., Jr. Submitted to J. Phys. Chem. A, 2002.
99. Champagne, B.; Perpete, E.A.; Gisbergen, S.J.A.v.; Baerends, E.J.; Snijders, J.G.; Soubra-Ghaoui, C.; Robins, K.A.; Kirtman, B. J. Chem. Phys. 1998, 109, 10 489-10 498.
100. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
101. Miertus, S.; Tomasi, J. Chem. Phys. 1982, 65, 239.
102. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327.
103. Wong, M.W.; Frisch, M.J.; Wiberg, K.B. J. Am. Chem. Soc. 1991, 113, 4776-4782.
104. Cossi, M.; Barone, V. J. Phys. Chem. A 2000, 104, 10 614-10 622.
105. Cossi, M.; Barone, V. J. Chem. Phys. 2000, 112, 2427-2435.
106. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Chem. Phys. 2001, 114, 5691-5701.
107. Cossi, M.; Barone, V. J. Chem. Phys. 2001, 115, 4708-4717.
108. 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.; R. Cammi; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Salvador, P.; Dannenberg, J.J.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; 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.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.11.3 ed.; Gaussian, Inc.: Pittsburgh, PA, 2001.
109. Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M.R.A.; Carissan, Y.; Cooper, D.L.; Cossi, M.; Fleig, T.; Fülscher, M.P.; Gagliardi, L.; Graaf, C.D.; Hess, B.A.; Karlström, G.; Lindh, R.; Malmqvist, P.-A.; Neogrády, P.; Olsen, J.; Roos, B.O.; Schimmelpfennig, B.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P.E.M.; Stålring, J.; Thorsteinsson, T.; Veryazov, V.; Wierzbowska, M.; Widmark, P.-O. Molcas Version 5.2; Lund University: Sweden, 2001.
110. Zerner, M.C. Zindo electronic structure theory code, 3.7 ed.; Molecular Simulations, Inc.: La Jolla, CA, 1991.
111. Burke, K.; Ernzerhof, M.; Perdew, J.P. Chem. Phys. Lett. 1997, 265, 115-120.
112. Ernzerhof, M.; Scuseria, G.E. J. Chem. Phys. 1999, 110, 5029.
113. Moylan, C.R. J. Phys. Chem. 1994, 98, 13513-16.
114. Garzillo, C.; Improta, R.; Peluso, A. Theochem 1998, 426, 145-153.
115. Novak, I.; Kovac, B. J. Electron Spectrosc. Relat. Phenom. 2000, 113, 9-13.
116. Kim, H.J. J. Chem. Phys. 1996, 105, 6818-6832.
117. Kim, H.J. J. Chem. Phys. 1996, 105, 6833-6843.
118. Parusel, A.B.J.; Rettig, W.; Sudholt, W. J. Phys. Chem. A 2002, 106, 804-815.
119. Nad, S.; Pal, H. J. Phys. Chem. A 2001, 105, 1097-1106.
120. Lange. Lange's Handbook of Chemistry; McGraw-Hill: New York, 1973.
121. Chowdhury, A.; Locknar, S.A.; Premvardhan, L.L.; Peteanu, L.A. J. Phys. Chem. A 1999, 103, 9614-9625.
122. Ravi, M.; Soujanya, T.; Samanta, A.; Radhakrishnan, T.P. J. Chem. Soc., Faraday Trans. 1995, 91, 2739-42.
123. Rechthaler, K.; Koehler, G. Chem. Phys. 1994, 189, 99-116.