Experimental and theoretical exploration of the initial steps in the decomposition of a model nitramine energetic material: Dimethylnitramine

Journal of Physical Chemistry A

Volumn 113, Issue 5, 2009, Pages 811-823

  Bhattacharya, A ^a   Guo, Y Q ^a   Bernstein, E R ^a  

^a Department of Environmental and Radiological Health Sciences   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BRANCHING RATIOS; CAS-SCF; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; CONICAL INTERSECTIONS; DECOMPOSITION PATHWAYS; DECOMPOSITION PROCESS; DECOMPOSITION PRODUCTS; DIFFERENT MECHANISMS; ENERGETIC MATERIALS; EXCITED ELECTRONIC STATE; EXPERIMENTAL OBSERVATIONS; FRANCK-CONDON POINTS; GROUND ELECTRONIC STATE; ISOMERIZATION REACTIONS; LASER-INDUCED FLUORESCENCE SPECTROSCOPIES; LONG DISTANCES; NANOSECOND LASERS; NITRAMINE; NO MOLECULES; NON-ADIABATIC; THEORETICAL RESULTS; THERMAL DECOMPOSITIONS; TIME-OF FLIGHT MASS SPECTROMETRIES; UV EXCITATIONS; VIBRATIONAL DISTRIBUTIONS;

ELECTRON TRANSITIONS; ELECTRONIC STATES; FREE RADICALS; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; INTERSECTIONS; ISOMERS; MASS SPECTROMETERS; MASS SPECTROMETRY; PHOTOEXCITATION; PYROLYSIS;

ISOMERIZATION;

EID: 61749083213     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp807247t     Document Type: Article

References (50)

1. (a) Tokmarkoff, A.; Fayer, M. D.; Dlott, D. D. J. Chem. Phys. 1993, 97, 1901.
2. (b) Tarver, C. M. J. Phys. Chem. A 1997, 107, 4845.
3. (c) Fried, L. E.; Ruggerio, A. J. J. Phys. Chem. 1994, 98, 9786.
4. Williams, F. Adv. Chem. Phys. 1971, 21, 289.
5. Sharma, J.; Beard, B. C.; Chaykovsky, M. J. Phys. Chem. 1991, 95, 1209.
6. Gilman, J. J. Philos. Mag. B 1995, 71, 1057.
7. Bernstein, E. R. Overviews of Recent Research on Energetic materials; Thompson, D., Brill, T., Shaw, R. , Eds.; World Scientific: NJ, 2004.
8. Greenfield, M.; Guo, Y. Q.; Bernstein, E. R. Chem. Phys. Lett. 2006, 430, 277.
9. Adams, G. F.; Shaw, R. W. Annu. Rev. Phys. Chem. 1992, 43, 311.
10. Stewart, P. H.; Jeffries, J. B.; Zellweger, J. M.; McMillen, D. F.; Golden, D. V. J. Phys. Chem. 1989, 93, 3557.
11. (b) Nigenda, S. E.; McMillen, D. F.; Golden, D. M. J. Phys. Chem. 1989, 93, 1124.
12. Lloyd, S. A.; Umstead, M. E.; Lin, M. C. J. Energ. Mater. 1985, 3, 187.
13. Flournoy, J. M. J. Chem. Phys. 1962, 36, 1106.
14. (a) Lazarou, Y. G.; Papagiannakopoulos, P. J. Phys. Chem. 1990, 94, 7114.
15. (b) Lazarou, Y. G.; Papagiannakopoulos, P. Laser Chem. 1993, 13, 101.
16. McQuaid, M. J.; Miziolek, A. W.; Sausa, R. C.; Merrow, C. N. J. Phys. Chem. 1991, 95, 2713.
17. Mialocq, J. C.; Stephenson, J. C. Chem. Phys. Lett. 1986, 123, 390.
18. (b) Mialocq, J. C.; Stephenson, J. C. Chem. Phys. 1986, 106, 281.
19. (a) Lemire, G. W.; Simeonsson, J. B.; Sausa, R. C. Anal. Chem. 1993, 65, 529.
20. (b) Simeonsson, J. B.; Lemire, G. W.; Sausa, R. C. Appl. Spectrosc. 1993, 11, 1907.
21. Guo, Y. Q.; Greenfield, M.; Bhattacharya, A.; Bernstein, E. R. J. Chem. Phys. 2007, 127, 154301.
22. (a) Velardez, G. F.; Alavi, S.; Thompson, D. L. J. Chem. Phys. 2005, 123, 074313.
23. (b) Sumpter, B. G.; Thompson, D. L. J. Chem. Phys. 1987, 86, 3301.
24. (c) Sumpter, B. G.; Thompson, D. L. J. Chem. Phys. 1988, 88, 6889.
25. Saxon, R. P.; Yoshimine, M. J. Phys. Chem. 1989, 93, 3130.
26. Seminario, J. M.; Politzer, P. Int. J. Quantum Chem. 1992, 26, 497.
27. Mebel, A. M.; Hsu, C. G.; Lin, M. C.; Morokuma, K. J. Chem. Phys. 1995, 103, 5640.
28. (a) Soto, J.; Arenas, J. F.; Otero, J. C.; Pelaez, D. J. Phys. Chem. A 2006, 110, 8221.
29. (b) Arenas, J. F.; Otero, J. C.; Pelaez, D.; Soto, J. J. Phys. Chem. A 2005, 109, 7172.
30. Wei, W. M.; Zheng, R. H.; Tian, Y.; He, T. J.; He, L.; Chen, D. M.; Liu, F. C. Chin. J. Chem. Phys. 2007, 27, 126.
31. Im, H. S.; Bernstein, E. R. J. Chem. Phys. 2000, 113, 7911.
32. (b) Guo, Y. Q.; Greenfield, M.; Bernstein, E. R. J. Chem. Phys. 2005, 122, 244310.
33. Dong, F.; Heinbuch, S.; Xie, Y.; Rocca, J. J.; Bernstein, E. R.; Wang, Z. C.; Derg, K.; He, S. G. J. Am. Chem. Soc. 2008, 130, 1932.
34. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J.; Vreven, J. A. T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y. ; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. GAUSSIAN 03, revision B.04; Gaussian, Inc., Pittsburgh, PA, 2003.
35. Simeonsson, J. B.; Sausa, R. C. Appl. Spec. Rev. 1996, 31, 1.
36. Guo, Y. Q.; Bhattacharya, A.; Bernstein, E. R. J. Phys. Chem. A 2008, accepted.
37. (a) Hippler, M.; Pfab, J. Chem. Phys. Lett. 1995, 243, 500.
38. (b) Herzberg, G. Spectra of Diatomic Molecules; Van Nostrand: New York, 1950; p 257.
39. (a) Im, H. S.; Bernstein, E. R. J. Phys. Chem. A 2002, 106, 7565.
40. (b) Wikinson, I.; Whitaker, B. J. J. Chem. Phys. 2008, 129, 154312.
41. Donnelly, V. M.; Kaufman, F. J. Chem. Phys. 1978, 69, 1456.
42. McKendrick, C. B.; Fotakis, C.; Donovan, R. J. J. Photochem. 1982, 20, 175.
43. Butler, L. J.; Krajnovich, D.; Lee, Y. T.; Ondrey, G.; Bersohn, R. J. Chem. Phys. 1983, 79, 1708.
44. See ref 27b, p 125.
45. Levine, R. D. Molecular Reaction Dynamics; Cambridge University Press: Cambridge, UK, 2005; p 264.
46. Zener, C. Proc. R. Soc London, Ser. A 1932, 137, 696.
47. (a) Person, M. D.; Kash, P. W.; Butler, L. J. J. Chem. Phys. 1992, 97, 355.
48. (b) Butler, L. J.; Neumark, D. M. J. Phys. Chem. 1996, 100, 801.
49. McQuaid, M. J.; Sausa, R. C. Appl. Spectrosc. 1991, 45, 916.
50. Worth, G. A.; Cederbaum, L. S. Annu. Rev. Phys. Chem. 2004, 55, 127.