Experimental and computational studies of the structure and vibrational spectra of azetidine derivatives

Journal of Molecular Structure: THEOCHEM

Volumn 491, Issue 1-3, 1999, Pages 67-80

  Thompson, C A ^a   Mowrey, R C ^a   Russell, T P ^a  

^a NAVAL RESEARCH LABORATORY   (United States)

Author keywords

Azetidine; Harmonic vibrational frequency; Molecular motion; Nitroso DNAZ

Indexed keywords

AZETIDINE DERIVATIVE;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; GEOMETRY; INFRARED SPECTROMETRY; MATHEMATICAL COMPUTING; QUANTUM CHEMISTRY; VIBRATION;

EID: 0033585113     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00078-0     Document Type: Article

References (28)

1. M.A. Hiskey, M.D. Coburn, M.A. Mitchell, B.C. Benicewicz, J. Heterocyclic Chem. 29 (1992) 1855.
2. M.A. Hiskey, M.M. Stinecipher, J.E. Brown, J. Energetic Mater. 11 (1993) 157.
3. C.A. Thompson, J.K. Rice, T.P. Russell, J.M. Seminario, P. Politzer, J. Phys. Chem. A101 (1997) 7742.
4. J. Oxley, J. Smith, W. Zheng, E. Rogers, M. Coburn, J. Phys. Chem. A 101 (1997) 4375.
5. W. Zheng, E. Rogers, M. Coburn, J. Oxley, J. Smith, J. Mass Spec. 32 (1997) 525.
6. T.G. Archibald, R. Gilardi, K. Baum, C. George, J. Org. Chem. 55 (1990) 2920.
7. S.A. Aubert, Report WL-TR-94-7049, Wright Laboratory, August 1994.
8. R. McKinney, Private communication.
9. Howard, Marekweld, Ber. 32 (1899) 2043.
10. Scholtz, Ber. 32 (1899) 2255.
11. J. Catalan, O. Mo, M. Yáñez, J. Mol. Struct. 43 (1978) 251.
12. P.N. Skancke, G. Fogarasi, J.E. Boggs, J. Mol. Struct. 62 (1980) 259.
13. D. Cremer, O.V. Dorofeeva, V.S. Mastryukov, J. Mol. Struct. 75 (1981) 225.
14. A.G. Robiette, T.R. Borgers, H.L. Strauss, Mol. Phys. 42 (1981) 1519.
15. H. Gunther, G. Schrem, H. Oberhammer, J. Mol. Spect. 104 (1984) 152.
16. R. Dutler, A. Rauk, T.S. Sorensen, J. Am. Chem. Soc. 109 (1987) 3224.
17. R. Dutler, A. Rauk, R.A. Shaw, J. Phys. Chem. 94 (1990) 1118.
18. J.-L.M. Abboud, T. Cañada, H. Homan, R. Notario, C. Cativiela, M.D. Diaz de Villegas, M.C. Bordejé, O. Mó, M. Yáñez, J. Am. Chem. Soc. 114 (1992) 4728.
19. M.A. Palafox, J.L. Núñez, M. Gil, J. Phys. Chem. 99 (1995) 1124.
20. V.S. Mastryukov, J.E. Boggs, J. Mol. Struct 338 (1995) 235.
21. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
22. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
23. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
24. J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
25. GAUSSIAN 94, Revision D.4, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
26. R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54 (1971) 724.
27. W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
28. R. Gilardi, C.A. Thompson, A. Purdy, T.P. Russell, Acta. Cryst in preparation.