Possible Products of the End-On Addition of N3- to N5+ and Their Stability

Journal of Physical Chemistry A

Volumn 105, Issue 16, 2001, Pages 4096-4106

  Fau, Stefan ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENT BONDS;

CHEMICAL BONDS; DISSOCIATION; GIBBS FREE ENERGY; MOLECULES; NITROGEN; POSITIVE IONS; SYNTHESIS (CHEMICAL);

ADDITION REACTIONS;

EID: 0035953991     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003970h     Document Type: Article

References (41)

1. Octaazacubane: (a) Lauderdale, W. J.; Stanton, J. F.; Bartlett, R. J. J. Am. Chem. Soc. 1992, 96, 1173-8.
2. (b) Leininger, M. L.; van Huis, T. J.; Schaefer, H. F., III J. Phys. Cliem. A 1997, 101, 4460-4.
3. Chen, C.; Shyu, S.-F. Int. J. Quantum Cliem. 1999, 73, 349-56.
4. Engelke, R. J. Am. Chem. Soc. 1993, 115, 2961-7.
5. (e) Engelke, R. J. Org. Chem. 1992, 57, 4841-6.
6. (f) Trinquier, G.; Malrieu, J.-P.; Daudey, J.-P. Chem. Phys. Lett. 1981, 80, 552-7.
7. (g) Alkorta, I.; Elguerro, J.; Rozas, I.; Balaban, A. T. J. Mol. Struct. (THEOCHEM) 1990, 206, 67-75.
8. Octaazacubane and other minima: (a) Leininger, M. L.; Sherill, C. D.; Schaefer, H. F., III J. Phys. Chem. 1995, 99, 2324-8.
9. (b) Tian, A.; Ding, F.; Zhang, L.; Xie, Y.; Schaefer, H. F., III J. Phys. Chem. A 1997, 101, 1946-50.
10. Gagliardi, L.; Evangelisti, S.; Roos, B. O.; Widmark, P.-O. J. Mol. Struct. (THEOCHEM) 1998, 428, 1-8.
11. Glukhovtsev, M. N.; Jiao, H.; Schleyer, P. v. R. Inorg. Chem. 1996, 35, 7124-33.
12. (e) Chimarc, B. M.; Zhao, M. Inorg. Chem. 1996, 35, 3289-97.
13. Rearrangements of octaazacubane: (a) Gagliardi, L.; Evangelisti, S.; Widmark, P.-O.; Roos, B. O. Theor. Chem. Acc. 1997,97, 136-42,
14. (b) Evangelisti, S.; Gagliardi, L. Il Nuovo Cimenta D 1996, 18, 1395-405.
15. Engelke, R.; Stine, J. R. J. Phys. Chem. 1990, 94, 5689-94.
16. 8 molecules: (a) Nguyen, M. T.; Ha, T. K. Chem. Ber. 1996, 129, 1157-9.
17. (b) Chung, G.; Schmidt, M. W.; Gordon, M. S. J. Phys. Chem. A 2000, 104, 5647-50.
18. Christe, K. O.; Wilson, W. W.; Sheehy, J. A.; Boatz, J. A. Angew. Chem. 1999, 38, 2004-9.
19. We use the Z/E notation, which is a generalization of the familiar cis/trans notation applied to double bonds, to describe the shape of the conformers. Both N-N bonds adjacent to the central double bond in diazidyldiazene show predominantly σ bonding, but π-delocaIization effects usually keep these molecules planar. To stick with one type of description, we label these conformations as Z or E, too. Gauche conformations in nonplanar molecules are designated "g", whereas dihedral angles close to 90° are represented by "p".
20. 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.
21. ACES II is. a program product of the Quantum Theory Project, University of Florida. Authors: Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Kucharski, S. A.; Gwaltney, S. R.; Beck, S.; Balková, A.; Bernholdt, B. E.; Baeck, K. K.; Rozyczko, P.; Hober, C.; Bartlett, R. J. Integral packages included are VMOL (Almlöf, J.; Taylor, P. R.); VPROPS (Taylor, P. R.); ABACUS (Helgaker, T.; Jensen, H. J. A.; Jprgensen, P.; Olsen, J.; Taylor, P. R.).
22. Nooijen, M.; Bartlett, R. J. J. Chem. Phys. 1997, 107, 6812.
23. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
24. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6769.
25. Tobita, M.; Bartlett, R. J. J. Phys. Chem. A 2001, 105, 4107.
26. Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
27. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1998, 37, 785.
29. We are aware of the fact that reactions involving homolytic bond breaking can require multireference methods for an accurate description. We nevertheless chose to search all transition states with B3LYP, because previous experience indicates that it works.
30. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.0.; Theoretical Chemistry Institute: University of Wisconsin, Madison, WI, 1996.
31. Thermodynamic data are calculated based on statistical thermodynamics. STTHRM uses the rigid rotor, harmonic oscillator, and ideal gas approximations. Effects of nuclear spin on the rotational symmetry factor are ignored. Internal-rotations are treated as vibrations. The electronic partition function is assumed unity. The program is available upon request from the RJB group.
32. We abstain from using the name azidopentazole, used in previous publications, because the azidyl group is formally uncharged and the partial atomic charges sum up to only 0.14.
33. Kucharski, S. A.; Watts, J. D.; Bartlett, R. J. Chem. Phys. Lett. 1999, 302, 295.
34. 2 (0.76).
35. Gagliardi, L.; Evangelisti, S.; Barone, V.; Roos, B. O. Chem. Phys. Lett. 2000, 320, 518.
36. Illenberger, E.; Comita, P.; Braumann, J. I.; Fenzlaff, H.-P.; Heni, M.; Heinrich, N.; Koch, W.; Frenkins, G. Ber. Bunsen-Ges. Phys. Chem. 1985, 89, 1026.
37. Ferris, K. F.; Bartlett, R. J. J. Am. Chem. Soc. 1992, 114, 8302.
38. Perera, S. A.; Bartlett, R. J. Chem. Phys. Lett. 1999, 314, 381-7.
39. Huisgen, R.; Ugi, I. Chem. Ber. 1957, 90, 2914.
40. Wallis, J. D.; Dunitz, J. D. J. Chem. Soc., Chem. Commun. 1983, 76, 910-1.
41. y molecules and their spectroscopic characteristics: http://www.qtp.ufl.edu/~bartlett/polynitrogen.doc.gz and http://www.qtp.ufl.edu/~bartlett/hydrazine.doc.gz.