Time-dependent density functional theory investigation of the ground and excited states of coumarins 102, 152, 153, and 343

Journal of Physical Chemistry A

Volumn 106, Issue 50, 2002, Pages 12117-12123

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

^a HARVEY MUDD COLLEGE   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMOPHORES; DYE LASERS; FLUORESCENCE; GROUND STATE; HYDROPHOBICITY; PROBABILITY DENSITY FUNCTION; SOLID STATE LASERS;

DIPOLE MOMENTS;

MOLECULAR DYNAMICS;

EID: 84962436409     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026718d     Document Type: Article

References (84)

1. Dye Lasers, 3rd ed.; Schäfer, F.P., Ed.; Springer-Verlag: Berlin, 1990; Vol. 1, p 244.
2. Horng, M.L.; Gardecki, J.A.; Maroncelli, M.J. Phys. Chem. A 1997, 101, 1030-1047.
3. Riter, R.E.; Willard, D.M.; Levinger, N.E. J. Phys. Chem. B 1998, 102, 2705-2714.
4. Pant, D.; Riter, R.E.; Levinger, N.E. J. Chem. Phys. 1998, 109, 9995-10003.
5. Sarkar, N.; Das, K.; Datta, A.; Das, S.; Bhattacharyya, K. J. Phys. Chem. 1996, 100, 10523-10527.
6. Datta, A.; Pal, S.K.; Mandal, D.; Bhattacharyya, K. J. Phys. Chem. B 1998, 102, 6114-6117.
7. Pal, S.K.; Sukul, D.; Mandal, D.; Sen, S.; Bhattacharyya, K. J. Phys. Chem. B 2000, 104, 2613-2616.
8. Castner, E.W., Jr.; Bagchi, B.; Maroncelli, M.; Webb, S.P.; Ruggiero, A.J.; Fleming, G.R. Ber. Bunsen-Ges. Phys. Chem. 1988, 92, 363-372.
9. 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.
10. Shirota, H.; Castner, E.W., Jr. J. Chem. Phys. 2000, 112, 2367-2376.
11. Frauchiger, L.; Shirota, H.; Uhrich, K.E.; Castner, E.W., Jr. J. Phys. Chem. B 2002, 106, 7463-7468.
12. Castner, E.W., Jr.; Maroncelli, M.; Fleming, G.R. J. Chem. Phys. 1987, 86, 1090-1097.
13. Maroncelli, M.; Fleming, G.R. J. Chem. Phys. 1987, 86, 6221-6239.
14. Nagarajan, V.; Brearley, A.M.; Kang, T.J.; Barbara, P.F. J. Chem. Phys. 1987, 86, 3183-3196.
15. Kahlow, M.A.; Kang, T.J.; Barbara, P.F. J. Chem. Phys. 1988, 88, 2372-2378.
16. Jarzeba, W.; Walker, G.C.; Johnson, A.E.; Barbara, P.F. Chem. Phys. 1991, 152, 57-68.
17. Jimenez, R.; Fleming, G.R.; Kumar, P.V.; Maroncelli, M. Nature (London) 1994, 369, 471-473.
18. Rosenthal, S.J.; Jimenez, R.; Fleming, G.R.; Kumar, P.V.; Maroncelli, M. J. Mol. Liq. 1994, 60, 25-56.
19. Horng, M.L.; Gardecki, J.A.; Papazyan, A.; Maroncelli, M. J. Phys. Chem. 1995, 99, 17311-17337.
20. Pal, H.; Nagasawa, Y.; Tominaga, K.; Kumazaki, S.; Yoshihara, K. J. Chem. Phys. 1995, 102, 7758-7760.
21. Lee, B.J.; Diken, E.L.; Wiewior, P.P.; Castner, E.W., Jr. J. Phys. Chem. B, to be submitted for publication.
22. Riter, R.E.; Kimmel, J.R.; Undiks, E.P.; Levinger, N.E. J. Phys. Chem. B 1997, 101, 8292-8297.
23. Sarkar, N.; Datta, A.; Das, S.; Bhattacharyya, K. J. Phys. Chem. 1996, 100, 15483-15486.
24. Pant, D.; Levinger, N.E. Chem. Phys. Lett. 1998, 292, 200-206.
25. Das, K.; Sarkar, N.; Das, S.; Datta, A.; Bhattacharyya, K. Chem. Phys. Lett. 1996, 249, 323-328.
26. Changenet-Barret, P.; Choma, C.T.; Gooding, E.F.; DeGrado, W.F.; Hochstrasser, R.M. J. Phys. Chem. B 2000, 104, 9322-9329.
27. Bart, E.; Meltsin, A.; Huppert, D. J. Phys. Chem. 1994, 98, 10819-10823.
28. Bart, E.; Meltsin, A.; Huppert, D. J. Phys. Chem. 1994, 98, 3295-3299.
29. Seidel, C.A.M.; Schulz, A.; Sauer, M.H.M. J. Phys. Chem. 1996, 100, 5541-5553.
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. Yoshihara, K. Adv. Chem. Phys. 1999, 107, 371-402.
33. Shirota, H.; Pal, H.; Tominaga, K.; Yoshihara, K. J. Phys. Chem. A 1998, 102, 3089-3102.
34. Pal, H.; Shirota, H.; Tominaga, K.; Yoshihara, K. J. Chem. Phys. 1999, 110, 11454-11465.
35. Nad, S.; Pal, H. J. Photochem. Photobiol., A 2000, 134, 9-15.
36. Nad, S.; Pal, H. J. Phys. Chem. A 2000, 104, 673-680.
37. Castner, E.W., Jr.; Kennedy, D.; Cave, R.J. J. Phys. Chem. A 2000, 104, 2869-2885.
38. Rehm, J.M.; McLendon, G.L.; Nagasawa, Y.; Yoshihara, K.; Moser, J.; Gratzel, M. J. Phys. Chem. 1996, 100, 9577-9578.
39. Ghosh, H.N.; Asbury, J.B.; Lian, T. J. Phys. Chem. B 1998, 102, 6482-6486.
40. Ghosh, H.N.; Asbury, J.B.; Lian, T. PINSA-A: Proc. Indian Nat. Sci. Acad., Part A 2000, 66, 177-197.
41. Murakoshi, K.; Yanagida, S.; Capel, M.; Castner, E.W., Jr. Interfacial Electron-Transfer Dynamics of Phetosensitized Zinc Oxide Nanoclusters. In Nanostructured Materials: Clusters, Thin Films, and Composites; Shalaev, V., Moskovits, M., Eds.; American Chemical Society: Washington, DC, 1997; Vol. 679, pp 221-238.
42. Matsumoto, M.; Murakoshi, K.; Wada, Y.; Yanagida, S. Chem. Lett. 2000, 938-939.
43. Druzhinin, S.I.; Bursulaya, B.D.; Uzhinov, B.M. J. Photochem. Photobiol., A 1995, 90, 53-56.
44. Goryaeva, E.M.; Shablya, A.V. Opt. Spektrosk. 1997, 83, 853-859.
45. Chudoba, C.; Nibbering, E.T.J.; Elsaesser, T. Phys. Rev. Lett. 1998, 81, 3010-3013.
46. Tschirschwitz, F.; Nibbering, E.T. J. Chem. Phys. Lett. 1999, 312, 169-177.
47. Chudoba, C.; Nibbering, E.T.J.; Elsaesser, T. J. Phys. Chem. A 1999, 103, 5625-5628.
48. Nibbering, E.T.J.; Tschirschwitz, F.; Chudoba, C.; Elsaesser, T. J. Phys. Chem. A 2000, 104, 4236-4246.
49. Cave, R.J.; Burke, K.; Castner, E.W., Jr. J. Phys. Chem. A 2002, 106, 9294-9305.
50. Runge, E.; Gross, E.K.U. Phys. Rev. Lett. 1984, 52, 997.
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. Finley, J.; Malmqvist, P.A.; Roos, B.O.; Serrano-Andres, L. Chem. Phys. Lett. 1998, 288, 299-306.
54. Roos, B.O.; Andersson, K.; Fulscher, M.P.; Malmqvist, P.A.; SerranoAndres, L.; Pierloot, K.; Merchan, M. Adv. Chem. Phys. 1996, 93, 219-331.
55. Roos, B.O. Acc. Chem. Res. 1999, 32, 137-144.
56. Zerner, M.C.; Loew, G.H.; Kirchner, R.F.; Mueller-Westerhoff, U.T. J. Am. Chem. Soc. 1980, 102, 589.
57. Zerner, M.C. Zindo Electronic Structure Theory Code, 3.7 ed.; Molecular Simulations, Inc.: La Jolla, CA, 1991.
58. Palmer, P.M.; Chen, Y.; Topp, M.R. Chem. Phys. Lett. 2000, 318, 440-447.
59. Pryor, B.A.; Palmer, P.M.; Andrews, P.M.; Berger, M.B.; Topp, M.R. J. Phys. Chem. A 1998, 102, 3284-3292.
60. Perdew, J.P.; Emserhof, M.; Burke, K. J. Chem. Phys. 1996, 105, 9982.
61. Krishnan, R.; Binkley, J.S.; Seeger, R.; Pople, J.A. J. Chem. Phys. 1980, 72, 650.
62. McLean, A.D.; Chandler, G.S. J. Chem. Phys. 1980, 72, 5639.
63. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
64. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327.
65. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
66. Miertus, S.; Tomasi, J. Chem. Phys. 1982, 65, 239.
67. 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, revisions A.9 and A.11; Gaussian, Inc.: Pittsburgh, PA, 1998.
68. Dewar, M.J.S.; Zoebisch, E.G.; Healy, E.F. J. Am. Chem. Soc. 1985, 107, 3902-3909.
69. Stewart, J.J.P. J. Comput. Chem. 1989, 10, 209-220.
70. Stewart, J.J.P. J. Comput. Chem. 1989, 10, 221.
71. Moylan, C.R. J. Phys. Chem. 1994, 98, 13513-13516.
72. Muhlpfordt, A.; Schanz, R.; Ernsting, N.P.; Farztdinov, V.; Grimme, S. Phys. Chem. Chem. Phys. 1999, 1, 3209-3218.
73. McCarthy, P.K.; Blanchard, G.J. J. Phys. Chem. 1993, 97, 12205-12209.
74. Duarte, F.; Birge, R.R. Kodak Laser Dye Catalog; Eastman Kodak, Inc.: Rochester, NY, 1989.
75. Chowdhury, A.; Locknar, S.A.; Premvardhan, L.L.; Peteanu, L.A. J. Phys. Chem. A 1999, 103, 9614-9625.
76. Matyushov, D.V.; Newton, M.D. J. Phys. Chem. A 2001, 105, 8516-8532.
77. Rechthaler, K.; Koehler, G. Chems Phys. 1994, 189, 99-116.
78. Moog, R.S.; Davis, W.W.; Ostrowski, S.G.; Wilson, G.L. Chem. Phys. Lett. 1999, 299, 265-271.
79. Ernsting, N.P.; Asimov, M.; Schaefer, F.P. Chem. Phys. Lett. 1982, 91, 231-235.
80. Samanta, A.; Fessenden, R.W. J. Phys. Chem. A 2000, 104, 8577-8582.
81. Ravi, M.; Soujanya, T.; Samanta, A.; Radhakrishnan, T.P. J. Chem. Soc., Faraday Trans. 1995, 91, 2739-2742.
82. Smirnov, S.N.; Braun, C.L. Rev. Sci. Instrum. 1998, 69, 2875-2887.
83. Novak, I.; Kovac, B. J. Electron Spectrosc. Relat. Phenom. 2000, 113, 9-13.
84. Pryor, B.A.; Palmer, P.M.; Chen, Y.; Topp, M.R. Chem. Phys. Lett. 1999, 299, 536-544.