Experimental and theoretical investigation of the geometry and vibrational frequencies of 1,2,3-triazole, 1,2,4-triazole, and tetrazole anions

Journal of Physical Chemistry A

Volumn 102, Issue 3, 1998, Pages 620-629

  El Azhary, A A ^a,d   Suter, H U ^b   Kubelka, J ^c  

^a CAIRO UNIVERSITY   (Egypt)

^b UNIVERSITY OF BONN   (Germany)

^c UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

^d CAIRO UNIVERSITY   (Egypt)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; AROMATIC COMPOUNDS; CHEMICAL BONDS; INFRARED SPECTROSCOPY; MOLECULAR VIBRATIONS;

TETRAZOLE; TRIAZOLE;

NITROGEN COMPOUNDS;

EID: 0031672918     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9719568     Document Type: Article

References (69)

1. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch; M. J. J. Phys. Chem. 1994, 98, 11623.
2. El-Azhary, A. A; Suter, H. U. J. Phys. Chem. 1996, 100, 15056. El-Azhary, A. A Spectrochim. Acta. In press.
3. El-Azhary, A. A; Suter, H. U. J. Phys. Chem. 1996, 100, 15056. El-Azhary, A. A Spectrochim. Acta. In press.
4. Finaly, J. W.; Stephens, P. J. THEOCHEM 1995, 357, 225.
5. Ashvar, C. S.; Devlin, F. J.; Bak, K. L.; Taylor, P. R.; Stephens, P. J. J. Phys. Chem. 1996, 100, 9262.
6. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
7. Murray, C. W.; Laming, G. J.; Handy, N. C.; Amos, R. D. Chem. Phys. Lett. 1992, 199, 551. Handy, N. C.; Murray, C. W.; Amos, R. D. J. Phys. Chem. 1993, 97, 4392.
8. Murray, C. W.; Laming, G. J.; Handy, N. C.; Amos, R. D. Chem. Phys. Lett. 1992, 199, 551. Handy, N. C.; Murray, C. W.; Amos, R. D. J. Phys. Chem. 1993, 97, 4392.
9. Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. Mol. Phys. 1995, 86, 1437.
10. Rauhut, G; Pulay, P. J. Phys. Chem. 1995, 99, 3093.
11. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
12. Wong, M. W. Chem. Phys. Lett. 1996, 256, 391.
13. Bour, P.; Tam, C. N.; Shaharuzzaman, M.; Chickos, J. S.; Keiderling, T. A. J. Phys. Chem. 1996, 100, 15041. Qin, Y; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10554. Nonella, M; Tavan, P. Chem. Phys. 1995, 199, 19. Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. Chem. Phys. Lett. 1996, 252, 9. Muir, M; Baker, J. Mol. Phys. 1996, 89, 211. Miaskiewicz, K.; Smith, D. A. Chem. Phys. Lett. 1997, 270, 376.
14. Bour, P.; Tam, C. N.; Shaharuzzaman, M.; Chickos, J. S.; Keiderling, T. A. J. Phys. Chem. 1996, 100, 15041. Qin, Y; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10554. Nonella, M; Tavan, P. Chem. Phys. 1995, 199, 19. Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. Chem. Phys. Lett. 1996, 252, 9. Muir, M; Baker, J. Mol. Phys. 1996, 89, 211. Miaskiewicz, K.; Smith, D. A. Chem. Phys. Lett. 1997, 270, 376.
15. Bour, P.; Tam, C. N.; Shaharuzzaman, M.; Chickos, J. S.; Keiderling, T. A. J. Phys. Chem. 1996, 100, 15041. Qin, Y; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10554. Nonella, M; Tavan, P. Chem. Phys. 1995, 199, 19. Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. Chem. Phys. Lett. 1996, 252, 9. Muir, M; Baker, J. Mol. Phys. 1996, 89, 211. Miaskiewicz, K.; Smith, D. A. Chem. Phys. Lett. 1997, 270, 376.
16. Bour, P.; Tam, C. N.; Shaharuzzaman, M.; Chickos, J. S.; Keiderling, T. A. J. Phys. Chem. 1996, 100, 15041. Qin, Y; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10554. Nonella, M; Tavan, P. Chem. Phys. 1995, 199, 19. Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. Chem. Phys. Lett. 1996, 252, 9. Muir, M; Baker, J. Mol. Phys. 1996, 89, 211. Miaskiewicz, K.; Smith, D. A. Chem. Phys. Lett. 1997, 270, 376.
17. Bour, P.; Tam, C. N.; Shaharuzzaman, M.; Chickos, J. S.; Keiderling, T. A. J. Phys. Chem. 1996, 100, 15041. Qin, Y; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10554. Nonella, M; Tavan, P. Chem. Phys. 1995, 199, 19. Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. Chem. Phys. Lett. 1996, 252, 9. Muir, M; Baker, J. Mol. Phys. 1996, 89, 211. Miaskiewicz, K.; Smith, D. A. Chem. Phys. Lett. 1997, 270, 376.
18. Bour, P.; Tam, C. N.; Shaharuzzaman, M.; Chickos, J. S.; Keiderling, T. A. J. Phys. Chem. 1996, 100, 15041. Qin, Y; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10554. Nonella, M; Tavan, P. Chem. Phys. 1995, 199, 19. Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. Chem. Phys. Lett. 1996, 252, 9. Muir, M; Baker, J. Mol. Phys. 1996, 89, 211. Miaskiewicz, K.; Smith, D. A. Chem. Phys. Lett. 1997, 270, 376.
19. For example, see: Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 246, 40. Chaquin, P.; Bahou, M.; Schriver, A.; Schriver, L. Chem. Phys. Lett. 1996, 256, 609. Jursic, B. S. Chem. Phys. Lett. 1996, 256, 603. Durant, J. L.; Cheeseman, J. R.; Trucks, G. W.; Keith, T. A; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497. King, R. A.; Galbraith, J. M.; Schaefer, H. F., III J. Phys. Chem. 1996, 100, 6061.
20. For example, see: Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 246, 40. Chaquin, P.; Bahou, M.; Schriver, A.; Schriver, L. Chem. Phys. Lett. 1996, 256, 609. Jursic, B. S. Chem. Phys. Lett. 1996, 256, 603. Durant, J. L.; Cheeseman, J. R.; Trucks, G. W.; Keith, T. A; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497. King, R. A.; Galbraith, J. M.; Schaefer, H. F., III J. Phys. Chem. 1996, 100, 6061.
21. For example, see: Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 246, 40. Chaquin, P.; Bahou, M.; Schriver, A.; Schriver, L. Chem. Phys. Lett. 1996, 256, 609. Jursic, B. S. Chem. Phys. Lett. 1996, 256, 603. Durant, J. L.; Cheeseman, J. R.; Trucks, G. W.; Keith, T. A; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497. King, R. A.; Galbraith, J. M.; Schaefer, H. F., III J. Phys. Chem. 1996, 100, 6061.
22. For example, see: Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 246, 40. Chaquin, P.; Bahou, M.; Schriver, A.; Schriver, L. Chem. Phys. Lett. 1996, 256, 609. Jursic, B. S. Chem. Phys. Lett. 1996, 256, 603. Durant, J. L.; Cheeseman, J. R.; Trucks, G. W.; Keith, T. A; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497. King, R. A.; Galbraith, J. M.; Schaefer, H. F., III J. Phys. Chem. 1996, 100, 6061.
23. For example, see: Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 246, 40. Chaquin, P.; Bahou, M.; Schriver, A.; Schriver, L. Chem. Phys. Lett. 1996, 256, 609. Jursic, B. S. Chem. Phys. Lett. 1996, 256, 603. Durant, J. L.; Cheeseman, J. R.; Trucks, G. W.; Keith, T. A; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497. King, R. A.; Galbraith, J. M.; Schaefer, H. F., III J. Phys. Chem. 1996, 100, 6061.
24. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
25. El-Azhary, A. A.; Suter, H. U. J. Phys. Chem. 1995, 99, 12751.
26. El-Azhary, A. A.; Ghoneim, A. A.; El-Shakr, M. J. Chem. Res. Synop. 1995, 354; J. Chem. Res., Miniprint 2123; El-Azhary, A. A. J. Chem. Res. Synop. 1995, 174; J. Chem. Res., Miniprint 1149.
27. El-Azhary, A. A.; Ghoneim, A. A.; El-Shakr, M. J. Chem. Res. Synop. 1995, 354; J. Chem. Res., Miniprint 2123; El-Azhary, A. A. J. Chem. Res. Synop. 1995, 174; J. Chem. Res., Miniprint 1149.
28. El-Azhary, A. A.; Ghoneim, A. A.; El-Shakr, M. J. Chem. Res. Synop. 1995, 354; J. Chem. Res., Miniprint 2123; El-Azhary, A. A. J. Chem. Res. Synop. 1995, 174; J. Chem. Res., Miniprint 1149.
29. El-Azhary, A. A.; Ghoneim, A. A.; El-Shakr, M. J. Chem. Res. Synop. 1995, 354; J. Chem. Res., Miniprint 2123; El-Azhary, A. A. J. Chem. Res. Synop. 1995, 174; J. Chem. Res., Miniprint 1149.
30. El-Azhary, A. A. Spectrochim. Acta 1996, 52A, 33. El-Azhary, A. A. Spectrochim. Acta 1995, 51A, 995. El-Azhary, A. A. Acta Chem. Scand. 1995, 49, 11.
31. El-Azhary, A. A. Spectrochim. Acta 1996, 52A, 33. El-Azhary, A. A. Spectrochim. Acta 1995, 51A, 995. El-Azhary, A. A. Acta Chem. Scand. 1995, 49, 11.
32. El-Azhary, A. A. Spectrochim. Acta 1996, 52A, 33. El-Azhary, A. A. Spectrochim. Acta 1995, 51A, 995. El-Azhary, A. A. Acta Chem. Scand. 1995, 49, 11.
33. Truttmann, L.; Asmis, K. R.; Bally, T. J. Phys. Chem. 1995, 99, 17844.
34. King, R. A.; Mastryukov, V. S.; Schaefer, H. F., III J. Chem. Phys. 1996, 105, 6880.
35. Hrusak, J.; Friedrichs, H; Schwarz, H; Razafinjanahary, H; Chermette, H. J. Phys. Chem. 1996, 100, 100.
36. Qin, Y.; Wheeler, R. H. J. Chem. Phys. 1995, 102, 1689. Qin, Y.; Wheeler, R. H. J. Phys. Chem. 1996, 100, 10554.
37. Qin, Y.; Wheeler, R. H. J. Chem. Phys. 1995, 102, 1689. Qin, Y.; Wheeler, R. H. J. Phys. Chem. 1996, 100, 10554.
38. Langhoff, S. R. J. Phys. Chem. 1996, 100, 15073.
39. Brouwer, A. M. J. Phys. Chem. 1997, 101, 3626.
40. King, R. A.; Galbraith, J. M.; Schaefer, H. F., III J. Phys. Chem. 1995, 100, 6061. Van Huis, T. J.; Galbraith, J. M.; Schaefer, H. F., III Mol. Phys. 1996, 89, 607. Tschumper, G. S.; Fermann, J. T.; Schaefer, H. F., III J. Chem. Phys. 1996, 104, 3676.
41. King, R. A.; Galbraith, J. M.; Schaefer, H. F., III J. Phys. Chem. 1995, 100, 6061. Van Huis, T. J.; Galbraith, J. M.; Schaefer, H. F., III Mol. Phys. 1996, 89, 607. Tschumper, G. S.; Fermann, J. T.; Schaefer, H. F., III J. Chem. Phys. 1996, 104, 3676.
42. King, R. A.; Galbraith, J. M.; Schaefer, H. F., III J. Phys. Chem. 1995, 100, 6061. Van Huis, T. J.; Galbraith, J. M.; Schaefer, H. F., III Mol. Phys. 1996, 89, 607. Tschumper, G. S.; Fermann, J. T.; Schaefer, H. F., III J. Chem. Phys. 1996, 104, 3676.
43. Törnkvist, C.; Bergman, J.; Liedberg, B. J. Phys. Chem. 1991, 95, 3119.
44. Garber, L. L.; Sims, L. B.; Brubaker, C. H., Jr. J. Am. Chem. Soc. 1968, 90, 2517.
45. Tam, C. N.; Bour, P.; Keiderling, T. A. J. Am. Chem. Soc. 1996, 118, 10285.
46. Vosko, S. H.; Wilk, L.; Nussair, M.; Can. J. Phys. 1980, 58, 1200.
47. Lee, C; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
48. Lee, C; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
49. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
50. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
51. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
52. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
53. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
54. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
55. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209.
56. Thiel, W.; Dewar, M. J. S. J. Am. Chem. Soc. 1977, 99, 4899. Dewar, M. J. S.; Reynolds, C. H. J. Comput. Chem. 1986, 7, 140.
57. Thiel, W.; Dewar, M. J. S. J. Am. Chem. Soc. 1977, 99, 4899. Dewar, M. J. S.; Reynolds, C. H. J. Comput. Chem. 1986, 7, 140.
58. 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., 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 B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
59. Fogarasi, G., Pulay, P. Vibrational Spectra and Structure; Durig, J. R., Ed; Elsevier: New York, 1985; Vol. 14, p 125. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover Publications: New York, 1980. Schnachtschneider, J. H. Technical Report No. 231-64, 1964; Technical Report No. 57-65; 1964, Shell Development Co.: CA.
60. Fogarasi, G., Pulay, P. Vibrational Spectra and Structure; Durig, J. R., Ed; Elsevier: New York, 1985; Vol. 14, p 125. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover Publications: New York, 1980. Schnachtschneider, J. H. Technical Report No. 231-64, 1964; Technical Report No. 57-65; 1964, Shell Development Co.: CA.
61. Fogarasi, G., Pulay, P. Vibrational Spectra and Structure; Durig, J. R., Ed; Elsevier: New York, 1985; Vol. 14, p 125. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover Publications: New York, 1980. Schnachtschneider, J. H. Technical Report No. 231-64, 1964; Technical Report No. 57-65; 1964, Shell Development Co.: CA.
62. Fogarasi, G., Pulay, P. Vibrational Spectra and Structure; Durig, J. R., Ed; Elsevier: New York, 1985; Vol. 14, p 125. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover Publications: New York, 1980. Schnachtschneider, J. H. Technical Report No. 231-64, 1964; Technical Report No. 57-65; 1964, Shell Development Co.: CA.
63. Fogarasi, G., Pulay, P. Vibrational Spectra and Structure; Durig, J. R., Ed; Elsevier: New York, 1985; Vol. 14, p 125. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover Publications: New York, 1980. Schnachtschneider, J. H. Technical Report No. 231-64, 1964; Technical Report No. 57-65; 1964, Shell Development Co.: CA.
64. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab initio Molecular Orbital Theory; Wiely: New York, 1986.
65. Palenik, G. J. Acta Crystatlogr. 1963, 16, 596.
66. Kozlowski, P. M.; Zgierski, M. Z.; Pulay, P. Chem. Phys. Lett. 1995, 247, 379. Pulay, P. J. Mol. Struct. 1995, 347, 293. Kozlowski, P. M.; Rauhut, G.; Pulay, P. J. Chem Phys. 1995, 103, 5650. Kozlowski, P. M.; Jarzecki, A. A.; Pulay, P. J. Phys. Chem. 1996, 100, 7007.
67. Kozlowski, P. M.; Zgierski, M. Z.; Pulay, P. Chem. Phys. Lett. 1995, 247, 379. Pulay, P. J. Mol. Struct. 1995, 347, 293. Kozlowski, P. M.; Rauhut, G.; Pulay, P. J. Chem Phys. 1995, 103, 5650. Kozlowski, P. M.; Jarzecki, A. A.; Pulay, P. J. Phys. Chem. 1996, 100, 7007.
68. Kozlowski, P. M.; Zgierski, M. Z.; Pulay, P. Chem. Phys. Lett. 1995, 247, 379. Pulay, P. J. Mol. Struct. 1995, 347, 293. Kozlowski, P. M.; Rauhut, G.; Pulay, P. J. Chem Phys. 1995, 103, 5650. Kozlowski, P. M.; Jarzecki, A. A.; Pulay, P. J. Phys. Chem. 1996, 100, 7007.
69. Kozlowski, P. M.; Zgierski, M. Z.; Pulay, P. Chem. Phys. Lett. 1995, 247, 379. Pulay, P. J. Mol. Struct. 1995, 347, 293. Kozlowski, P. M.; Rauhut, G.; Pulay, P. J. Chem Phys. 1995, 103, 5650. Kozlowski, P. M.; Jarzecki, A. A.; Pulay, P. J. Phys. Chem. 1996, 100, 7007.