Are 1,5- and 1,7-dihydrodiimidazo[4,5-b:4′,5′-e]pyrazine the main products of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) alkaline hydrolysis? A DFT study of vibrational spectra

Journal of Molecular Structure

Volumn 794, Issue 1-3, 2006, Pages 288-302

  Kholod, Yana ^a,b   Okovytyy, Sergiy ^a,b   Kuramshina, Gulnara ^c   Qasim, Mohammad ^d   Gorb, Leonid ^a,d   Furey, John ^d   Honea, Patricia ^d   Fredrickson, Herbert ^d   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

^b OLES HONCHAR DNIPRO NATIONAL UNIVERSITY   (Ukraine)

^c MOSCOW STATE UNIVERSITY   (Russian Federation)

^d US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER   (United States)

Author keywords

CL 20 hydrolysis; Density functional theory; Vibrational spectrum

Indexed keywords

FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROLYSIS; NATURAL FREQUENCIES; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; VIBRATION CONTROL;

CL-20 HYDROLYSIS; FTIR SPECTRUM; OPTIMIZED GEOMETRIES; VIBRATIONAL SPECTRUM;

AMINO ACIDS;

EID: 33747009871     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2006.02.061     Document Type: Article

References (50)

1. Nielsen A.T., Chafin A.P., Christian S.L., Moore D.W., Nadler M.P., Nissan R.A., Vanderah D.J., Gilardi R.D., George C.F., and Flippen-Anderson J.L. Tetrahedron 54 (1998) 11793-11812
2. Clawson J.S., Anderson K.L., Pugmire R.J., and Grant D.M. J. Phys. Chem. A 108 (2004) 2638-2644
3. Monteil-Rivera F., Paquet L., Deschamps S., Balakrishnan V.K., Beaulieu C., and Hawari J. J. Chromatogr. A 1025 (2004) 125-132
4. Sorescu D.C., Rice B.M., and Thompson D.L. J. Phys. Chem. B 102 (1998) 948-952
5. Sikder A.K., Maddala G., Agrawal J.P., and Singh H. J. Hazard. Mater. A84 (2001) 1-26
6. Sorescu D.C., Rice B.M., and Thompson D.L. J. Phys. Chem. B 103 (1999) 6783-6790
7. Bellamy A.J. Tetrahedron 51 (1995) 4711-4722
8. Bohn M.A. Thermochim. Acta 401 (2003) 27-41
9. Balakrishnan V., Halasz A., and Hawari J. Environ. Sci. Technol. 37 (2003) 1838-1843
10. Qasim M., Fredrickson H., Honea P., Furey J., Leszczynski J., Okovytyy S., Szecsody J., and Kholod Y. SAR QSAR Environ. Res. 16 (2005) 495-515
11. Bhushan B., Halasz A., Spain J., and Hawari J. Appl. Environ. Microbiol. 70 (2004) 4040-4047
12. Hawari J., Deschamps S., Beaulieu C., Paquet L., and Halasz A. Water Res. 38 (2004) 4055-4064
13. Spain J. Biodegradation of Nitroaromatic Compounds (1994), Plenum, New York
14. Szecsody J., Girvin D., Devary B., and Campbell J. Chemosphere 56 (2004) 593-610
15. Hawari J. In: Spain J., Hughes J., and Knackmuss H. (Eds). Biodegradation of Nitroaromatic Compounds and Explosives (2000), Lewis Publisher, Boca Raton, FL 278-310
16. Foltz M.F., Coon L.C., Garcia F., and Nichols A.L. Propellants Explos. Pyrotech. 19 (1994) 19-25
17. Foltz M.F., Coon L.C., Garcia F., and Nichols A.L. Propellants Explos. Pyrotech. 19 (1994) 133-144
18. Foltz M.F. Propellants Explos. Pyrotech. 19 (1994) 63-96
19. P. Politzer, Report, Department of Chemistry, University of New Orleans, New Orleans, LA, ONR N00014-85-K-0214, May 1991.
20. Goede P., Latypov N., and Ostmark H. Propellants Explos. Pyrotech. 29 (2004) 205-208
21. Stewart J.J.P. J. Comput. Chem. 10 (1989) 209-220
22. Dewar M.S.J., and Theil W. J. Am. Chem. Soc. 99 (1997) 4899-4907
23. Zhou G., Wang J., He W.-D., Wong N.-B., Tian A., and Li W.-K. J. Mol. Struct. 589-590 (2002) 273-280
24. Rice B.M., and Hare J. Thermochim. Acta 384 (2002) 377-391
25. Okovytyy S., Kholod Y., Qasim M., Fredrickson H., and Leszczynski J. J. Phys. Chem. A 109 (2005) 2964-2970
26. Qasim M., Furey J., Fredrickson H., Szecsody J., McGrath C., and Bajpai R. Struct. Chem. 15 (2004) 493-499
27. Qasim M., Fredrickson H., McGrath C., Furey J., and Bajpai R. SAR QSAR Environ. Res. 16 (2005) 1-17
28. Johnson M.A., and Truong T.N. J. Phys. Chem. A 103 (1999) 8840-8846
29. Wu C.J., and Fried L.E. J. Phys. Chem. A 101 (1997) 8675-8679
30. Chakraborty D., Muller R.P., Dasgupta S., and Goddard III W.A. J. Phys. Chem. A 104 (2000) 2261-2272
31. Just C., and Schnoor J. Environ. Sci. Technol. 38 (2004) 290-295
32. Long G.T., Vyazovkin S., Brems B.A., and Wight C.A. J. Phys. Chem. B 104 (2000) 2570-2574
33. Chakraborty D., Muller R.P., Dasgupta S., and Goddard III W.A. J. Phys. Chem. A 105 (2001) 1302-1314
34. Zhang S., and Truong T.N. J. Phys. Chem. A 104 (2000) 7304-7307
35. Zhang S., and Truong T.N. J. Phys. Chem. A 105 (2001) 2427-2434
36. Zhang S., Nguyen H.N., and Truong T.N. J. Phys. Chem. A 107 (2003) 2981-2989
37. Lewis J.P., Glaesemann K.R., Van Opdorp K., and Voth G.A. J. Phys. Chem. A 104 (2000) 11384-11389
38. Manaa M.R., Fried L.E., Melius C.F., Elstner M., and Frauenheim Th. J. Phys. Chem. A 106 (2002) 9024-9029
39. Sorescu D., Rice B., and Thompson D. J. Phys. Chem. B 102 (1998) 948-952
40. Politzer P., Murray J., Seminario J., Lane P., Grice M., and Concha M. J. Mol. Struct. (Theochem) 573 (2001) 1-10
41. L. Hansen, S. Larson, D. Felt, M. Qasim, M. Cullinane, USACE Env. Dev. Workshop, Portland, OR, 2001.
42. Khristenko L., Pyatakov N., Van Alsenoy C., Franckaerts K., Fishman A., Mironov S., Shishkov I., Vilkov L., and Pentin Yu. J. Mol. Struct. 509 (1999) 275-285
43. Shishkov I., Khristenko L., Sipachev V., Vilkov L., Samdal S., Gundersen S., and Palafox M. J. Mol. Struct. 485-486 (1999) 153-161
44. 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, 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.
45. Pople J.A., and Nesbet R.K. J. Chem. Phys. 22 (1954) 571-576
46. Becke A.D. J. Chem. Phys. 98 (1993) 5648-5652
47. Yagola A.G., Kochikov I.V., Kuramshina G.M., and Pentin Yu.A. Inverse Problems of Vibrational Spectroscopy (1999), VSP, Zeist, The Netherlands
48. Kuramshina G.M., Weinhold F., Kochikov I.V., Pentin Yu.A., and Yagola A.G. J. Chem. Phys. 100 (1994) 1414-1424
49. Kerestury G., and Jalkovsky G. J. Mol. Struct. 10 (1971) 304-305
50. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502-16513