Time resolved resonance Raman, ab initio Hartree - Fock, and density functional theoretical studies on the transients states of perfluoro-p-benzoquinone

Journal of Physical Chemistry A

Volumn 105, Issue 33, 2001, Pages 7778-7789

  Balakrishnan, G ^a   Mohandas, P ^a   Umapathy, S ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

POTENTIAL ENERGY DISTRIBUTIONS (PED); TRANSIENT STATES;

FLUORINE; GROUND STATE; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; RATE CONSTANTS; SUBSTITUTION REACTIONS;

AROMATIC HYDROCARBONS;

EID: 0035940282     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003933q     Document Type: Article

References (66)

1. Silvester, M. J. Chem. Br. 1993, 215.
2. Meyer, M.; Hagan, D. O. Chem. Br. 1992, 785.
3. Dolbier, W. R., Jr. Chem. Rev. 1996, 96, 1557 (special issue on Organofluorine Chemistry).
4. Banks, R. E. Organofluorine Compounds and Their Industrial Applications; Ellis Harwood: Chichester, U.K., 1979.
5. Banks, R. E. Preparation, Properties and Industrial Applications of Organofluorine Compounds; Ellis Harwood: Chichester, U.K., 1982.
6. Atkins, P. W. Physical Chemistry, 3rd ed.; W. H. Freeman and Company: New York, 1985.
7. Brahms, D. L. S.; William, P. D. Chem. Rev. 1996, 96, 1585.
8. Yudin, A. K.; Prakash, G. K. S.; Deffieux, D.; Bradley; Bau, R.; Olah, G. A. J. Am. Chem. Soc. 1997, 119, 1572.
9. Clouthier, D. J.; Joo, D. L. J. Chem. Phys. 1997, 106, 7479.
10. LeGarrec, J. L.; Sidko, O.; Queffelec, J. L.; Hamon, S.; Mitchell, J. B. A.; Rowe, B. R. J. Chem. Phys. 1997, 107, 54.
11. Asher, R. L.; Appelman, E. H.; Tilson, J. L.; Litorja, M.; Berkowitz, J.; Ruscic, B. J. Chem. Phys. 1997, 106, 9111.
12. Harvey, J. N.; Schroder, D.; Koch, W.; Danovich, D.; Shaik, S.; Schwatz, H. Chem. Phys. Lett. 1997, 273, 164.
13. King, R. A.; Pettigrew, N. D.; Schaefer, H. F., III J. Chem. Phys. 1997, 107, 8536.
14. Roszak, S.; Koski, W. S.; Kaufman, J. J.; Balasubramanian, K. J. Chem. Phys. 1997, 106, 7709.
15. Bassi, D.; Corbo, C.; Lubich, L.; Oss, S.; Scotoni, M. J. Chem. Phys. 1997, 107, 1106.
16. Finch, C. D.; Parthasarathy, R.; Akpati, H. C.; Nordlander, P.; Dunning, F. B. J. Chem. Phys. 1997, 106, 9594.
17. Cheng, B. M.; Preses, J. M.; Grover, J. R. J. Chem. Phys. 1997, 106, 6698.
18. Bigelow, R. W. J. Chem. Phys. 1978, 68, 5086.
19. Shoute, L. C. T.; Mittal, J. P. J. Phys. Chem. 1994, 98, 11094 and references therein.
20. Darmanyan, A. P.; Foote, C. S. J. Phys. Chem. 1992, 96, 3723, 6317.
21. Tripathi, G. N. R.; Schuler, R. H. J. Phys. Chem. 1983, 87, 3101.
22. Schei, H.; Hagen, K.; Traetteberg, M. J. Mol. Struct. 1980, 62, 121.
23. Meresse, P. A.; Chanh, N. B. Acta Crystallogr. 1974, B30, 524.
24. Girlando, A.; Pecile, C. J. Chem. Soc., Faraday Trans. 2 1975, 71, 689.
25. Shcheglova, N. A.; Shigorin, D. N.; Yakobson, G. G.; Tsuhishvili, L. Sh. Russ. J. Phys. Chem. 1969, 43, 1112.
26. Brundel, C. A.; Robin, M. B.; Kuebler, N. A. J. Am. Chem. Soc. 1972, 94, 1466.
27. Chowdhury, S.; Grimsrud, E. P.; Heinis, T.; Kebarle, P. J. Am. Chem. Soc. 1986, 108, 3635.
28. Cooper, C. D.; Frey, W. F.; Compton, R. N. J. Chem. Phys. 1978, 69, 2367.
29. Grampp, G.; Neubauer, K. J. Chem. Soc., Perkin Trans. 2 1993, 2015.
30. Tanaka, M. Bull. Chem. Soc. Jpn. 1993, 66, 3171.
31. Kang, E. T.; Neoh, K. G.; Tan, K. L. Mol. Phys. 1990, 70, 1057.
32. Mourad, E. A. Spectrochim. Acta 1987, 43A, 11.
33. Andrews, L. J.; Keefer, R. M. J. Org. Chem. 1988, 53, 537, 2163.
34. Dodson, B.; Foster, R.; Bright, A. A. S. J. Chem. Soc. B 1971, 1283.
35. Bright, A. A. S.; Chudek, J. A.; Foster, R. J. Chem. Soc., Perkin Trans. 2 1975, 1256.
36. Boesch, S. E.; Wheeler, R. A. J. Phys. Chem. 1995, 99, 8125.
37. Nonella, M.; Tavan, P. Chem. Phys. 1995, 199, 19.
38. El-Azhary, A. A.; Suter, H. U. J. Phys. Chem. 1996, 100, 15056.
39. Burie, J. R.; Boullais, C.; Nonella, M.; Mioskowksi, C.; Nabedryk, E.; Breton, J. J. Phys. Chem. B 1997, 101, 6607.
40. Boesch, S. E.; Wheeler, R. A. J. Phys. Chem. A 1997, 101, 5799, 8351.
41. Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. A 1997, 101, 7154.
42. Grafton, A. K.; Boesch, E. S.; Wheeler, R. A. J. Mol. Struct. (THEOCHEM) 1997, 392, 1.
43. Mohandas, P.; Umapathy, S. J. Phys. Chem. A 1997, 101, 4449 and references therein.
44. Qin, Y.; Wheeler, R. A. J. Phys. Chem. 1997, 100, 10554.
45. Keszthelyi, T.; Wilbrandt, R.; Bally, T. J. Phys. Chem. 1996, 100, 16843.
46. Keszthelyi, T.; Wilbrandt, R.; Bally, T.; Roulin, J. L. J. Phys. Chem. 1996, 100, 16850.
47. Balakrishnan, G.; Mohandas, P.; Umapathy, S. J. Phys. Chem. 1996, 100, 16472.
48. Balakrishnan, G.; Umapathy, S. J. Chem. Soc., Faraday Trans. 1997, 93, 4125.
49. Myers, A. B.; Mathies, R. A. In Biological Applications of Raman Spectroscopy; Spiro, T. G., Ed.; Wiley: New York; Vol. 2, 1987, p 1.
50. Biswas, N.; Umapathy, S.; Kalyanaraman, C.; Sathyamurthy, N. Proc. Ind. Acad. Sci. (Chem. Sci.) 1995, 107, 233.
51. Albrecht, A. C. J. Chem. Phys. 1961, 34, 1476.
52. Torrey, H. A.; Hunter, W. H. J. Am. Chem. Soc. 1912, 34, 708.
53. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowsski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision C.2. Gaussian, Inc., Pittsburgh, PA, 1995.
54. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
55. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
56. Hohenberg, P.; Khon, W. Phys. Rev. B 1964, 136, 864.
57. Kohn, W.; Sham. L. J. Phys. Rev. A 1965, 140, 1133.
58. Slater, J. C. Quantum Theory of Molecules and Solid: The Self-Consistent Field for Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4.
59. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
60. Sundius, T. MOLVIB, Calculation of Harmonic Force Fields and Vibrational Modes of Molecule, QCPE # QCMP 103; University of Helsinki: Helsinki, Finland, 1991 (downloadable from http://qcpe.chem.indiana.edu).
61. Schlegel, H. B.; Krishnan, R.; Defrees, D. J.; Binkely, J. S.; Frisch, M. J.; Whiteside, R. A.; Hout, R. F.; Hehre, W. J. Int. J. Quantum Chem. 1989, S15, 269.
62. Hubig, S. M.; Bockman, T. M.; Kochi, J. K. J. Am. Chem. Soc. 1997, 119, 2926.
63. Nakano, T.; Mori, Y. Bull. Chem. Soc. Jpn. 1994, 67, 2627.
64. Rossetti, R.; Beck, S. M.; Brus, L. E. J. Phys. Chem. 1983, 87, 3058.
65. Tahara, T.; Hamaguchi, T. J. Phys. Chem. 1992, 96, 8252.
66. Tripathi, G. N. R.; Schuler, R. H. J. Phys. Chem. 1987, 91, 5881.