Stability of polynitrogen compounds: The importance of separating the σ and π electron systems

Journal of Physical Chemistry A

Volumn 113, Issue 26, 2009, Pages 7376-7382

  Noyman, Moran ^a   Zilberg, Shmuel ^a   Haas, Yehuda ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ANALYSIS; DOUBLE BOND CHARACTER; ELECTRON SYSTEMS; HIGH ENERGY DENSITY MATERIALS; KINETIC STABILITY; NON-PLANAR SYSTEMS; OXYGEN ATOM; POLYNITROGEN; RING COMPOUNDS; RING SYSTEMS; SMALL REDUCTION;

ATOMS; ELECTRONS; NITROGEN COMPOUNDS; OXYGEN;

SYSTEM STABILITY;

EID: 67649515660     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811508j     Document Type: Article

References (29)

1. Cacace, F.; de Petris, G.; Troiani, A. Science 2002, 295, 480.
2. Nguyen, M. T. Coord. Chem. Rev. 2003, 244, 93.
3. Samartzis, P. C.; Wodtke, A. M. Int. Rev. Phys. Chem. 2006, 25, 527.
4. Klapotke, K. M. Struct. Bonding 2007, 725, 85.
5. Christe, K. O.; Wilson, W. W.; Sheehy, J. A.; Boatz, J. A. Angew. Chem., Int. Ed. 1999, 38, 2004.
6. Vij, A.; Pavlovich, J. G.; Wilson, W. W.; Vij, V.; Christe, K. O. Angew. Chem., Int. Ed. 2002, 41, 3051.
7. Östmark, H.; Wallin, S.; Brinck, T.; Carlqvist, P.; Claridge, R.; Hedlund, E.; Yudina, L. Chem. Phys. Lett. 2003, 379, 539.
8. Christe, K. O. Propellants, Explos., Pyrotech. 2007, 32, 194.
9. Glukhovtsev, M. N.; Jiao, H.; Schleyer, P. v.-R. Inorg. Chem. 1996, 35, 7124.
10. Saxe, P.; Schaefer, H. F. J. Am. Chem. Soc. 1983, 105, 1760.
11. Engelke, R. J. Phys. Chem. 1992, 96, 10789.
12. Glukhovtsev, M. N.; Schleyer, P. V.-R. Chem. Phys. Lett. 1992, 198, 547; 1993, 204, 394 (Erratum).
13. Tobita, M.; Bartlett, R. J. J. Phys. Chem. A 2001, 105, 4107.
14. Fabian, J.; Lewars, E. Can. J. Chem. 2004, 82, 50.
15. (a) Evangelisti, S. J. Phys. Chem. A 1998, 702, 4925.
16. (b) Strout, D. L. J. Phys. Chem. A 2003, 107, 1647.
17. Wilson, K. J.; Perera, S. A.; Bartlett, R. J.; Watts, J. D. J. Phys. Chem. A 2001, 705, 7693.
18. Pearson R. G. Symmetry Rules for Chemical Reactions: Orbital Topology and Elementary Processes; Wiley-Interscience: New York, 1972; Chapters 1.4 and 1.11.
19. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 2003.
20. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frish, M. J. J. Comput. Chem. 1996, 17, 49.
21. Peng, C.; Schlegel, H. B. Israel J. Chem. 1994, 33, 449.
22. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, version 3.1.
23. Carpenter, J. E.; Weinhold, F. THEOCHEM 1988, 769, 41.
24. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
25. Harcourt, R. D.; Wang, F.; Klapötke, T. M. J. Mol. Model. 2001, 7, 271.
26. Harcourt, R. D. Qualitative Valence-Bond Descriptions of ElectronRich Molecules: Pauling "3-Electron Bonds" and "Increased- Valence" Theory; Lecture Notes in Chemistry Series 30; Springer: Berlin, 1982.
27. Rennie, E. E.; Mayer, P. M. J. Chem. Phys. 2004, 120, 10561.
28. Fau, S.; Bartlett, R. J. J. Phys. Chem. A 2001, 105, 4096.
29. We thank a referee for pointing this out.