New potential high-energy materials: Oxadiaziridine, N2H 2O. High-level calculations

Journal of Molecular Structure: THEOCHEM

Volumn 724, Issue 1-3, 2005, Pages 19-23

  Ball, David W ^a  

^a CLEVELAND STATE UNIVERSITY   (United States)

Author keywords

CBS calculations; G2 calculations; G3 calculations; Oxadiaziridine

Indexed keywords

EID: 20344393901     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.03.011     Document Type: Article

References (19)

1. Y.-H. Ding, and S. Inagaki Chem. Lett. 32 2003 304
2. S.S. Hecht, and F.D. Greene J. Am. Chem. Soc. 89 1967 6761
3. F.D. Greene, and S.S. Hecht J. Org. Chem. 35 1970 2482
4. J. Swigert, and K.G. Taylor J. Am. Chem. Soc. 93 1971 7337
5. R. Cimiraglia, M. Persico, and J. Tomasi J. Phys. Chem. 81 1977 1876
6. R. Cimiraglia, M. Persico, and J. Tomasi Theor. Chim. Acta 49 1978 13
7. M. Alcami, O. Mo, and M. Yanez J. Mol. Struct. THEOCHEM 433 1998 217
8. M. Alcami, O. Mo, and M. Yanez J. Comput. Chem. 19 1998 1072
9. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
10. L.A. Curtiss, K. Raghavachari, G.W. Trucks, and J.A. Pople J. Chem. Phys. 94 1991 7221
11. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople J. Chem. Phys. 109 1998 7764
12. J.A. Montgomery Jr., M.J. Frisch, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 110 1999 2822
13. J.W. Ochterski, G.A. Petersson, and J.A. Montgomery Jr. J. Chem. Phys. 104 1996 2598
14. NIST Chemistry Webbook is available at http://webbook.nist.gov/chemistry/ , accessed February 9, 2005.
15. S.I. Gorelsky, SWizard program, version 4.1. http://www.sg-chem.net
16. D.R. Lide CRC Handbook of Chemistry and Physics 82nd ed 2001 CRC Press Boca Raton, FL
17. D.W. Ball, unpublished results.
18. K. Gessner, D.W. Ball, unpublished results.
19. S.G. Lias, J.F. Leibman, and R.D. Levin J. Phys. Chem. Ref. Data 13 1984 695