Infrared spectroscopy of jet-cooled tautomeric Dimer of 7-Azaindole: a Model system for the ground-State double proton transfer reaction

Journal of Physical Chemistry A

Volumn 114, Issue 9, 2010, Pages 3199-3206

  Ishikawa, Haruki ^a   Yabuguchi, Hiroki ^a   Yamada, Yuji ^b   Fujihara, Akimasa ^a   Fuke, Kiyokazu ^a  

^a KOBE UNIVERSITY   (Japan)

^b FUKUOKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

7-AZAINDOLE; ANHARMONICITIES; BAND PATTERNS; DENSITY OF STATE; DEUTERATIONS; DOUBLE PROTON TRANSFER; INFRARED SPECTRUM; INTRAMOLECULAR VIBRATIONAL ENERGY; IR BANDS; LABELING SPECTROSCOPY; MODEL SYSTEM; SPECTROSCOPIC STUDIES; STRUCTURED PATTERNS; SUPERSONIC JETS; VIBRATIONAL INTERACTIONS;

DEUTERIUM; GROUND STATE; NITROGEN COMPOUNDS; OLIGOMERS; PROTON TRANSFER; QUANTUM CHEMISTRY; SPECTROSCOPIC ANALYSIS; SUPERSONIC AERODYNAMICS;

INFRARED SPECTROSCOPY;

7 AZAINDOLE DIMER; 7-AZAINDOLE DIMER; INDOLE DERIVATIVE; PROTON;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; DIMERIZATION; FLUORESCENCE; INFRARED SPECTROPHOTOMETRY; QUANTUM THEORY;

COMPUTER SIMULATION; DIMERIZATION; FLUORESCENCE; INDOLES; MODELS, CHEMICAL; PROTONS; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED;

EID: 77749234289     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp909337w     Document Type: Article

References (59)

1. (a) Taylor, C. A.; El-Bayoumi, M. A.; Kasha, M. Proc. Natl. Acad. Sci. U.S.A. 1969, 63, 253.
2. (b) Ingham, K. C.; Abu-Elgheit, M.; El-Bayoumi, M. A. J. Chem. Chem. Soc. 1971, 93, 5023.
3. Ingham, K. C.; El-Bayoumi, M. A. J. Am. Chem. Soc. 1974, 96, 1674.
4. El-Bayoumi, M. A.; Avouris, P.; Ware, W. R. J. Chem. Phys. 1975, 62, 2499.
5. (a) Fuke, K.; Yoshiuchi, H.; Kaya, K. J. Phys. Chem. 1984, 88, 5840.
6. (b) Fuke, K.; Kaya, K. J. Phys. Chem. 1989, 93, 614.
7. Hetherrington, W. M., III; Micheels, R. H.; Eisenthal, K. B. Chem. Phys. Lett. 1979, 66, 230.
8. (a) Bulska, H.; Chodkowska, A. J. Am. Chem. Soc. 1980, 102, 3259.
9. (b) Bulska, H.; Grabowski, A.; Pakula, B.; Sepiol, J.; Waluk, J.; Wild, U. P. J. Lumin. 1984, 29, 65.
10. (a) Tokumura, K.; Watanabe, Y.; Itoh, M. Chem. Phys. Lett. 1984, 111, 379.
11. (b) Tokumura, K.; Watanabe, Y.; Udagawa, M.; Itoh, M. J. Am. Chem. Soc 1987, 109, 1346.
12. Share, P.; Pereira, M.; Sarisky, M.; Repinec, S.; Hochstrasser, R. M. J. Lumin. 1991, 48/49, 204.
13. (a) Takeuchi, S.; Tahara, T. Chem. Phys. Lett. 1997, 277, 340.
14. (b) Takeuchi, S.; Tahara, T. J. Phys. Chem. A 1998, 102, 7740.
15. Takeuchi, S.; Tahara, T. Chem. Phys. Lett. 2001, 347, 108.
16. Suzuki, T.; Okuyama, U.; Ichimura, T. J. Phys. Chem. A 1997, 101, 7047.
17. (a) Chachisvilis, M.; Fiebig, T.; Douhal, A.; Zewail, A. H. J. Phys. Chem. A 1998, 102, 669.
18. (b) Fiebig, T.; Chachisvilis, M.; Manger, M.; Zewail, A. H.; Douhal, A.; Garcia-Ochoa, I.; De La Hoz Ayuso, A. J. Phys. Chem. A 1999, 103, 7419.
19. Kwon, O.-H.; Zewail, A. H. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 8703.
20. Catalán, J.; Perez, P.; del Valle, J. C.; de Paz, J. L. G.; Kasha, M. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 419.
21. Douhal, A.; Kim, S. K.; Zewail, A. H. Nature 1995, 378, 260.
22. (a) Nakajima, A.; Ono, F.; Kihara, Y.; Ogawa, A.; Matsubara, K.; Ishikawa, K.; Baba, M.; Kaya, K. Laser Chem. 1995, 15, 167.
23. (b) Nakajima, A.; Hirano, M.; Hasumi, R.; Kaya, K.; Watanabe, H.; Carter, C. C.; Williamson, J. M.; Miller, T. A. J. Phys. Chem. A 1997, 101, 392.
24. Lopez-Martens, R.; Long, P.; Sogaldi, D.; Soep, B.; Syage, J.; Millie, P. Chem. Phys. Lett. 1997, 273, 219.
25. (a) Folmer, D. E.; Poth, L.; Wisniewski, E. S.; Castleman, A. W., Jr. Chem. Phys. Lett. 1998, 287, 1.
26. (b) Folmer, D. E.; Wisniewski, E. S.; Castleman, A. W., Jr. Chem. Phys. Lett. 2000, 318, 637.
27. (a) Sakota, K.; Hara, A.; Sekiya, H. Phys. Chem. Chem. Phys. 2004, 6, 32.
28. (b) Sakota, K.; Sekiya, H. J. Phys. Chem. A 2005, 109, 2718.
29. Sakota, K.; Sekiya, H. J. Phys. Chem. A 2005, 109, 2722.
30. Sakota, K.; Okabe, C.; Nishi, N.; Sekiya, H. J. Phys. Chem. A 2005, 109, 5245.
31. (a)Sekiya, H.; Sakota, K. Bull. Chem. Soc. Jpn. 2006, 79, 385.
32. (b) Sekiya, H.; Sakota, K. J. Photochem. Photobiol, C 2008, 9, 81.
33. (a) Douhal, A.; Guallar, V.; Moreno, M.; Lluch, J. M. Chem. Phys. Lett. 1996, 256, 370.
34. (b) Douhal, A.; Moreno, M.; Lluch, J. M. Chem. Phys. Lett. 2000, 324, 75.
35. Douhal, A.; Moreno, M.; Lluch, J. M. Chem. Phys. Lett. 2000, 324, 81.
36. Moreno, M.; Douhal, A.; Lluch, J. M.; Castano, O.; Frutos, L. M. J. Phys. Chem. A 2001, 105, 3887.
37. (a) Catalán, J.; Del. Valle, J. C.; Kasha, M. Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 8338.
38. (b) Catalán, J.; Del Valle, J. C.; Kasha, M. Chem. Phys. Lett. 2000, 318, 629.
39. Del Valle, J. C.; Kasha, M.; Catalán, J. Int. J. Quantum Chem. 2000, 77, 118.
40. Catalán, J.; De Pazb, J. L. G. J. Chem. Phys. 2005, 123, 114302.
41. (a) Serrano-Andres, L.; Merchan, M.; Carlos Borin, A.; Stalring, J. Int. J. Quantum Chem. 2001, 84, 181.
42. (b) Serrano-Andres, L.; Merchan, M. Chem. Phys. Lett. 2006, 418, 569.
43. Guallar, V.; Batista, V.; Miller, W. H. Chem. Phys. 1999, 110, 9922.
44. Baer, T.; Hase, W. L. Unimolecular Reaction Dynamics: Theory and Experiments; Oxford University Press: New York, 1996.
45. Stannard, P. R.; Gelbart, W. M. J. Phys. Chem. 1981, 85, 3592.
46. (a) Yokoyama, H.; Watanabe, H.; Omi, T.; Ishiuchi, S.; Fujii, M. J. Phys. Chem. A 2001, 105, 9366.
47. (b) Yokoyama, H.; Watanabe, H.; Omi, T.; Ishiuchi, S.; Fujii, M. J. Phys. Chem. A 2002, 106, 854.
48. Sakai, M.; Ishiuchi, S.; Fujii, M. Eur. Phys. J. D 2002, 20, 399.
49. Sakai, M.; Fujii, M. Chem. Phys. Lett. 2004, 396, 298.
50. (a) Dwyer, J. R.; Dreyer, J.; Nibbering, E. T. J.; Elsaesser, T. Chem. Phys. Lett. 2006, 432, 146.
51. (b) Elsaesser, T.; Huse, N.; Dreyer, J.; Dwyer, J. R.; Heyne, K.; Nibbering, E. T. J. Chem. Phys. 2007, 341, 175.
52. Dreyer, J. J. Chem. Phys. 2007, 127, 054309.
53. Lipert, R. J.; Colson, S. D. J. Phys. Chem. 1989, 93, 3894.
54. Ebata, T. Population Labeling Spectroscopy In Nonlinear Spectroscopy for Molecular Structure Determination; Field. R. W., Hirota, E., Maier, J. P., Tsuchiya, S., Eds.; Blackwell Science: Cambridge, U.K., 1998; pp 149-165.
55. Tanabe, S.; Ebata, T.; Fujii, M.; Mikami, N. Chem. Phys. Lett. 1993, 326, 347.
56. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.,; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; 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.; Gonzalez, C.; Pople, J. A. GAUSSIAN 03, revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
57. Calculated vibrational frequencies of all deuterated dimers are listed in Table S1 in the Supporting Information of this article.
58. Stein, S. E.; Rabinovitch, B. S. J. Chem. Phys. 1973, 58, 2438.
59. In the case of the NH-ND dimer, the in-plane ND bend mode is coupled to the C-C bend modes, and the linear combinations among them are obtained as normal modes. Therefore, the exact frequency of the ND bend mode cannot be obtained.