Jet-cooled phosphorescence excitation spectrum of the T1(n;π r*) ←- S0 transition of 2-cyclopenten-1-one

Journal of Physical Chemistry A

Volumn 111, Issue 34, 2007, Pages 8357-8366

  Pillsbury, Nathan R ^a   Zwier, Timothy S ^a   Judge, Richard H ^b   Drucker, Stephen ^c  

^a PURDUE UNIVERSITY   (United States)

^b UNIVERSITY OF WISCONSIN PARKSIDE   (United States)

^c UNIVERSITY OF WISCONSIN EAU CLAIRE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; DENSITY FUNCTIONAL THEORY; GROUND STATE; PHOSPHORESCENCE; QUANTUM YIELD;

FREE-JET EXPANSION; INTENSITY PARAMETERS; OPTIMIZED INTENSITY FACTORS; PHOSPHORESCENCE EXCITATION (PE) SPECTROSCOPY; VIBRATIONALLY EXCITED LEVELS;

KETONES;

EID: 34548573154     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp072353r     Document Type: Article

References (61)

1. (a) Wayne, R. P. Principles and Applications of Photochemistry; Oxford University Press: Oxford, 1988; pp 86-90.
2. (b) Turro, N. J. Modern Molecular Photochemistry; Benjamin/Cummings: Menlo Park, CA, 1978; pp 185-188.
3. (c) Klessinger, M.; Michl, J. Excited States and Photochemistry of Organic Molecules; VCH: New York, 1995; pp 254-256.
4. See, for example: (a) Grimme, S.; Izgorodina, E. Chem. Phys. 2004, 305, 223.
5. (b) Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009.
6. (c) Chang, J. L. J. Chem. Phys. 2005, 122, 194321.
7. (d) Pugliesi, I; Muller- Dethlefs, K. J. Phys. Chem. A 2006, 110, 13045.
8. (e) Chaudhuri, R. K.; Krishnamachari, S. L. N. G.; Freed, K. F. J. Mol. Struct. (THEOCHEM) 2006, 768, 119.
9. (f) Chang, J. L.; Tsao, C. W. Chem. Phys. Lett. 2006, 428, 23.
10. See, for example: (a) Furche, F.; Ahlrichs, R. J Chem. Phys. 2002, 117, 7433.
11. (b) Casadesus, R.; Vendrell, O.; Moreno, M.; Lluch, J. M. Chem. Phys. Lett. 2005, 405, 187.
12. (c) Scalmani, G.; Frisch, M. J.; Mennucci, B.; Tomasi, J.; Cammi, R.; Barone, V. J. Chem. Phys. 2006, 124, 094107.
13. Choo, J.; Kim, S.; Drucker, S.; Laane, J. J. Phys. Chem. A 2003, 107, 10655.
14. (a) O'Keefe, A.; Deacon, D. A. G. Rev. Sci. Instrum. 1988, 59, 2544.
15. (b) Scherer, J. J.; Paul, J. B.; O'Keefe, A.; Saykally, R. J. Chem. Rev. 1997, 97, 25.
16. Drucker, S.; Van Zanten, J. L.; Gagnon, N. D.; Gilles, E. J.; Pillsbury, N. R. J. Mol. Struct. 2004, 692, 1.
17. Pillsbury, N. R.; Choo, J.; Laane, J.; Drucker, S. J. Phys. Chem. A 2003, 107, 10648.
18. -1 that is used in the present work.
19. (a) Reguero, M.; Olivucci, M.; Bernardi, F.; Robb, M. A. J. Am. Chem. Soc. 1994, 116, 2103.
20. (b) Bernardi, F.; Olivucci, M.; Robb, M. A. Pure Appl. Chem. 1995, 67, 17.
21. (c) Fang, W.-H. J. Am. Chem. Soc. 1999, 121, 8376.
22. (a) Broeker, J. L.; Eksterowicz, J. E.; Belk, A. J.; Houk, K. N. J. Am. Chem. Soc. 1995, 117, 1847.
23. (b) Wilsey, S.; González, L.; Robb, M. A.; Houk, K. N. J. Am. Chem. Soc. 2000, 122, 5866.
24. (c) García-Expósito, E.; Bearpark, M. J.; Ortuño, R. M.; Branchadell, V.; Robb, M. A.; Wilsey, S. J. Org. Chem. 2001, 66, 8811.
25. (d) García-Expósito, E.; Bearpark, M. J.; Ortuño, R. M.; Robb, M. A.; Branchadell, V. J. Org. Chem. 2002, 67, 6070.
26. (a) Reguero, M.; Olivucci, M.; Bernardi, F.; Robb, M. A. J. Org. Chem. 1997, 62, 6897.
27. (b) Zimmerman, H. E.; Nesterov, E. E. J. Am. Chem. Soc. 2002, 124, 2818.
28. (c) Zimmerman, H. E.; Nesterov, E. E. J. Am. Chem. Soc. 2003, 125, 5422.
29. Chao, T. H.; Laane, J. J. Mol. Spectrosc. 1973, 48, 266.
30. Cheatham, C. M.; Laane, J. J Chem. Phys. 1991, 94, 5394.
31. See, for example: (a) Ottinger, C.; Winkler, T Chem. Phys. Lett. 1999, 314, 311.
32. (b) Liu, H.; Lim, E. C.; Muñoz-Caro, C.; Niño, A.; Judge, R. H.; Moule, D. C. J. Chem. Phys. 1996, 105, 2547.
33. (c) Tomer, J. L.; Holtzclaw, K. W.; Pratt, D. W.; Spangler, L. H. J. Chem. Phys. 1988, 88, 1528.
34. (d) Holtzclaw, K. W.; Spangler, L. H.; Pratt, D. W. Chem. Phys. Lett. 1988, 167, 347.
35. (e) Moule, D. C.; Sharp, A. C.; Judge, R. H.; Liu, H.; Lim, E. C. J. Chem. Phys. 1998, 108, 1874.
36. (f) Ottinger, C.; Vilesov, A. F.; Winkler, T. Chem. Phys. Lett. 1993, 208, 299.
37. -1, provides an estimate of integrated absorption strength, leading to an oscillator strength (Turro, N. J. Modern Molecular Photochemistry; Benjamin/Cummings: Menlo Park, CA, 1978; pp 86-90) of 0.0013.
38. Paulisse, K. W.; Friday, T. O.; Graske, M. L.; Polik, W. F. J. Chem. Phys. 2000, 113, 184.
39. Gilles, E. J.; Choo, J.; Autrey, D.; Rishard, M.; Drucker, S.: Laane, J. Can. J. Chem. 2004, 82, 867.
40. Pillsbury, N. R.; Plusquellic, D. F.; Meerts, W. L.; Zwier, T. S. Manuscript in preparation.
41. (a) Majewski, W. A.; Meerts, W. L. J. Mol. Spectrosc. 1984, 104, 271.
42. (b) Majewski, W. A.; Plusquellic, D. F.; Pratt, D. W. J. Chem. Phys. 1989, 90, 1362.
43. Plusquellic, D. F.; Davis, S. R.; Jahanmir, F. J. Chem. Phys. 2001, 115, 225.
44. Gordon, R. D.; Orr, D. R. J. Mol. Srectrosc. 1988, 129, 24.
45. Turro, N. J. Modem Molecular Photochemistry; Benjamin/Cummings: Menlo Park, CA, 1978; pp 105-109.
46. (a) Froese, R. D. J.; Morokuma, K. Chem. Phys. Lett. 1996, 263, 393.
47. (b) Sunoj, R. B.; Lakshminarasimhan, P.; Ramamurthy, V.; Chandrasekhar, J. J. Comput. Chem. 2001, 22, 1598.
48. Turro, N. J. Modern Molecular Photochemistry; Benjamin/Cummings: Menlo Park, CA, 1978; p 121.
49. 0.
50. Laane, J. Personal communication.
51. Ruoff, R.; Krebs, A.; Schaeffler, T.; Stiegler, G.; Bodenseh, H. K. J. Mol. Struct. 1997, 407, 93.
52. Hougen, J. Can. J. Phys. 1964, 42, 433.
53. Spangler, L. H.; Pratt, D. W.; Birss, F. W. J. Chem. Phys. 1986, 85, 3229.
54. (a) Judge, R. H.; Korale, A. A.; York, J. J.; Joo, D.-L.; Clouthier, D. J.; Moule, D. C. J. Chem. Phys. 1995, 103, 5343.
55. (b) Judge, R. H.; Kodet, J. Comput. Phys. Comm. [Early online access]. DOI: 10.1016/ j.cpc.2007.02.094.
56. Klessinger, M.; Michl, J. Excited States and Photochemistry of Organic Molecules; VCH: New York, 1995; pp 29-30.
57. Chan, I. Y; Walton, K. R.; Mol. Phys. 1977, 34, 65.
58. a in the discussion of rotational selection rules.
59. Van Vleck, J. H. Rev. Mod. Phys. 1951, 23, 213.
60. Herzberg, G. Molecular Spectra and Molecular Structure: Electronic Spectra and Electronic Structure of Polyatomic Molecules; Krieger: Malabar, FL, 1991; Vol. Ill, p 90.
61. s symmetry restriction.