Stabilization of the pseudo-benzene N6 ring with oxygen

Journal of Physical Chemistry A

Volumn 105, Issue 32, 2001, Pages 7693-7699

  Wilson, Kenneth J ^a   Perera, S Ajith ^a   Bartlett, Rodney J ^a   Watts, John D ^b  

^a UNIVERSITY OF FLORIDA   (United States)

^b JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CHEMICAL BONDS; DISSOCIATION; HARMONIC ANALYSIS; INFRARED RADIATION; KINETIC THEORY; NATURAL FREQUENCIES; OPTIMIZATION; OXYGEN;

ATOMIC CHARGE;

BENZENE;

EID: 0035899746     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp010783q     Document Type: Article

References (54)

1. Lauderdale, W. J.; Myers, M. J.; Bernholdt, D. E.; Stanton, J. F.; Bartlett, R. J. In Proceedings of the High Energy Density Matter Contractors Conference, February 1990, Long Beach, CA, 25-28, Air Force Office of Scientific Research, Building 410, Bolling AFB, Washington, DC 20332-6448.
2. Lauderdale, W. J.; Stanton, J. F.; Bartlett, R. J. J. Phys. Chem. 1992, 96, 1173.
3. Ferris, K.; Bartlett, R. J. J. Am. Chem. Soc. 1992, 114, 8302.
4. Korkin, A. A.; Balkova, A.; Bartlett, R. J.; Boyd, R. J.; Schleyer, P. v. R. J. Phys. Chem. 1996, 100, 5702.
5. Bartlett, R. J. Chem. Ind. 2000, 4, 140.
6. Bartlett, R. J.; Tobita, M.; Wilson, K. J.; Fau, S. Structure and Stability of Polynitrogen Molecules and their Spectroscopic Characteristics. Quantum Theory Project, University of Florida, Gainesville, FL 32611. http://www.qtp.ufl.edu/∼bartlett.
7. Perera, S. A.; Bartlett, R. J. Chem. Phys. Lett. 1999, 314, 381.
8. Dunn, K. M.; Morokuma, K. J. Chem. Phys. 1995, 102, 4904.
9. Glukhovtsev, M. N.; Jiao, H.; Schleyer, P. v. R. Inorg. Chem. 1996, 35, 7124.
10. Yarkony, D. R. J. Am. Chem. Soc. 1992, 114, 5406.
11. Gagliardi, L.; Evangelisti, S.; Widmark, P. O.; Roos, B. O. J. Mol. Struct. 1998, 428, 1.
12. Schmidt, M. W.; Gordon, M. S.; Boatz, J. A. Int. J. Quantum Chem. 2000, 76, 434.
13. Wilson, K. J.; Beck, S. N.; Stanton, J. F.; Bartlett, R. J.; Miller, R. To be published.
14. Christe, K. O.; Wilson, W. W.; Sheeny, J. A.; Boatz, J. A. Angew. Chem., Int. Ed. Engl. 1999, 38, 2004.
15. Friedman, A.; Soliva, A. M.; Nizkorodov, S. A.; Bieske, E. J.; Maier, J. P. J. Phys. Chem. 1994, 98, 8896.
16. Hiraoka, K.; Nakajima, G. J. Chem. Phys. 1988, 88, 7709.
17. Thompson, W. E.; Jacox, M. E. J. Chem. Phys. 1990, 93, 3856.
18. Ruchti, T.; Speck, T.; Connelly, J. P.; Bieske, E. J.; Linnartz, H.; Maier, J. P. J. Chem. Phys. 1996, 105, 2591.
19. Workentin, M. S.; Wagner, B. D.; Negri, F.; Zgierski, M. Z.; Lusztyk, J.; Siebrand, W.; Wayner, D. D. M. J. Phys. Chem. 1995, 99, 94.
20. Workentin, M. S.; Wagner, B. D.; Lusztyk, J.; Wayner, D. D. M. J. Am. Chem. Soc. 1995, 117, 119.
21. Tobita, M.; Bartlett, R. J. J. Phys. Chem. A 2001, 105, 4107.
22. Rezchikova, K. I.; Churakov, A. M.; Burshtein, K. Y.; Shlyapochnikov, V. A.; Tartakovskii, V. A. Mendeleev Commun. 1997, 5, 174.
23. Ovchinnikov, I. V.; Makhova, N. N.; Khmel'nitskii, I. I.; Kuz'min, V. S.; Akimova, L. N.; Pepekin, V. I. Dokl. Chem. 1998, 359, 67.
24. Epishina, M. A.; Ovchinnikov, I. V.; Makhova, N. N. Russ. Chem. Bull. 1997, 46, 2117.
25. Sheremetev, A. B.; Semenov, S. E.; Kuzmin, V. S.; Strelenko, Y. A.; Ioffe, S. L. Chem. Eur. J. 1998, 4, 1023.
26. Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Kucharski, S.; Gwaltney, S. R.; Pittner, J.; Beck, S.; Balkova, A.; Bernholdt, D. E.; Baeck, K. K.; Rozyczko, P.; Sekino, H.; Huber, C.; Bartlett, R. J. Integral packages included are: VMOL (Almlof, J.; and Taylor, P. R.); VPROPS (Taylor, P. R.); ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jorgensen, P.; Olsen, J.; Taylor, P. R.) ACES II; Quantum Theory Project, University of Florida: Gainesville, FL, 1992.
27. White, C. A.; Kong, J.; Maurice, D. R.; Adams, T. R.; Baker, J.; Challacombe, M.; Schwegler, E.; Dombroski, J. P.; Ochsenfeld, C.; Oumi, M.; Furlani, T. R.; Florian, J.; Adamson, R. D.; Nair, N.; Lee, A. M.; Ishikawa, N.; Graham, R. L.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Q-Chem, Version 1.2; Q-Chem, Inc.: Pittsburgh, PA, 1998.
28. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory. P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
29. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
30. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, Version 4.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 1996.
31. Huheey, J. E.; Keiter, E. A.; Keiter, R. L. Inorganic Chemistry, 4th ed.; Harper Collins: New York, 1993; Appendix E.
32. Galbraith, J. M.; Schaefer, H. F., III J. Am. Chem. Soc. 1996, 118, 4860.
33. Schulz, A.; Tornieporth-Oetting, I. C.; Klapöetke, T. M. Angew. Chem., Int. Ed. 1993, 32, 1610.
34. Klapöetke, T. M.; Schulz, A. Chem. Ber. 1995, 128, 201.
35. Manaa, M. R.; Chabalowski, C. F. J. Phys. Chem. 1996, 100, 611.
36. -1 at the CCSD(T)/6-31G* level. Watts, J. D.; Wilson, K. J.; Bartlett, R. J. Unpublished work.
37. Doyle, M. P.; Maciejko, J. J.; Busman, S. C. J. Am. Chem. Soc. 1973, 95, 952.
38. Klapöetke, T. M.; Schulz, A.; Tornieporth-Oetting, I. C. Chem. Ber. 1994, 127, 2181.
39. Scuseria, G. E.; Schaefer, H. F., III. J. Phys. Chem. 1990, 94, 5552.
40. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
41. Shaik, S. S.; Hiberty, P. C.; Ohanessian, G.; Lefour, J. M. J. Phys. Chem. 1988, 92, 5086.
42. Glukhovtsev, M. N.; Simkin, B. Y.; Minkin, V. I. Zh. Org. Khim. 1988, 24, 2486.
43. Glukhovtsev, M. N.; Schleyer, P. v. R. Chem. Phys. Lett. 1992, 198, 547.
44. Glukhovtsev, M. N.; Schleyer, P. v. R. Chem. Phys. Lett. 1993, 204, 394.
45. Gimarc, B. M.; Zhao, M. Inorg. Chem. 1996, 35, 3289.
46. Gimarc, B. M.; Zhao, M. Coord. Chem. Rev. 1997, 158, 385.
47. Politzer, P.; Murray, J. S.; Grice, M. E.; Sjoberg, P. Computer-Aided Design of Monopropellanls. In Chemistry of Energetic Materials; Olah, G., Squire, D., Eds.; Harcourt Brace Jovanovich: San Diego, CA, 1991.
48. Tobita, M.; Bartlett, R. J. Predicted Structures and Spectroscopic Characteristics of Hydrazine, Lithium-Substituted Hydrazine and their Higher Derivatives. Quantum Theory Project, University of Florida, Gainesville, FL, http://www.qtp.ufl.edu/∼bartlett.
49. Nooijen, M.; Bartlett, R. J. J. Chem. Phys. 1997, 107, 6812.
50. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Mallard, W., Linstrom, P., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, 1998, http://webbook.nist.gov.
51. Teffo, J.-L.; Chendin, A. J. Mol. Spectrosc. 1989, 135, 389.
52. Afeefy, H. Y.; Liebmann, J. F.; Stein, S. E. Neutral Thermochemical Data. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Mallard, W. G., Linstrom, P. J., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, 1998, http://webbook.nist.gov.
53. Korkin, A. A.; Bartlett, R. J. J. Am. Chem. Soc. 1996, 118, 12244.
54. Korkin, A. A.; Leszezynski, J.; Bartlett, R. J. J. Phys. Chem. 1996, 100, 19840.