Density functional theory study of solvent effects on the structure and vibrational frequencies of tetranitrotetraazabicyclooctane "bicyclo- HMX"

Journal of the Chinese Chemical Society

Volumn 52, Issue 3, 2005, Pages 405-413

  Qiu, Ling ^a   Ju, Xue Hai ^a   Xiao, He Ming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Density functional theory; Molecular structure; Solvent effect; Tetranitrotetraazabicyclooctane; Vibrational frequency

Indexed keywords

EID: 84962467662     PISSN: 00094536     EISSN: None     Source Type: Journal    
DOI: 10.1002/jccs.200500061     Document Type: Article

References (43)

1. Coon, C. L. Proceedings of the International Symposium on Pyrotechnics and Explosives, Beijing, October 1987.
2. Gilardi, R.; Flippen-Anderson, J. L.; Evans, R. Acta Crystal. 2002, 58E(9), 972.
3. Koppes, W. M.; Chaykovsky, M.; Adolph, H. G.; Gilardi, R.; George, C. J. Org. Chem. 1987, 52, 1113.
4. Pagoria, P. F.; Mitchell, A. R.; Schmidt, R. D.; Coon, C. L.; Jessop, E. S. ACS Symp. Ser., 623(Nitration) 1996, 151.
5. Eck, G.; Piteau, M. GB 2303849 1997
6. [Chem. Abstr. 1997, 126, 330615].
7. Skare, D. Kem. Ind. 1999, 48(3), 97.
8. Shi, M.-D. Chin. J. Explos. & Propellants 1992, (1), 19.
9. Afanas'ev, G. T.; Pivina, T. S.; Sukhachev, D. V. Propellants, Explos. Pyrotech. 1993, 18(6), 309.
10. Sinditskii, V. P.; Egorshev, V. Y.; Berezin, M. V. International Annual Conference of ICT, 32nd (Energetic Materials) 2001, 59, 1.
11. Stewart, J. J. P. J. Comp. Chem. 1989, 10, 209.
12. Parr, R. G.; Yang, W. Density-functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
13. Qiu, L.; Xiao, H.-M.; Ju, X.-H.; Gong, X.-D. Acta Chim. Sinica 2005, 63, 377.
14. Qiu, L.; Xiao, H.-M.; Ju, X.-H.; Gong, X.-D. Energetic Mater. 2005, 13, 74.
15. Reichardt, C. Solvent effects in organic chemistry; Verlag Chemie: Weinheim, 1979.
16. Tapia, O.; Goscinski, O. Mol. Phys. 1975, 29, 1653.
17. Wong, M. W.; Frisch, M. J.; Wiberg, K. B. J. Am. Chem. Soc. 1991, 13, 4776.
18. Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371.
19. Tapia, O.; Poulain, E.; Sussman, F. Chem. Phys. Lett. 1975, 33, 65.
20. Tapia, O.; Poulain, E. Int. J. Quant. Chem. 1977, 11, 473.
21. Tapia, O.; Silvi, B. J. Phys. Chem. 1980, 84, 2646.
22. Montero-Campillo, M. M.; Rodríguez-Otero, J.; Cabaleiro-Lago, E. M. J. Phys. Chem. A 2004, 108, 8373.
23. Maity, D. K. J. Am. Chem. Soc. 2002, 124, 8321.
24. Ohno, H.; Ando, K.; Hamaguchi, H.; Takeoka, Y.; Tanaka, T. A. J. Am. Chem. Soc. 2002, 124, 15255.
25. Tuble, S. C.; Anwar, J.; Gale, J. D. J. Am. Chem. Soc. 2004, 126, 396.
26. Becke, A. D. J. Chem. Phys. 1992, 97, 9173.
27. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37B, 785.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; John son, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.7; Gaussian Inc.: Pittsburgh, PA, 1998.
29. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comp. Chem. 1996, 17, 49.
30. Onsager, L. J. Am. Chem. Soc. 1936, 58, 1486.
31. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
32. Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098.
33. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
34. Hill, T. L. Introduction to Statistical Thermodynamics; Addision-Wesley Publishing Company: New York, 1960.
35. Dobos, D. Electrochemical Data: A Handbook for Electrochemists in Industry and Universities; Elsever Science: Amsterdam, 1975.
36. Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. L.; Lafferty, W. J.; Maki, A. G. J. Phys. Chem. Ref. Data 1979, 893, 619.
37. Xiao, J.-J.; Ji, G.-F.; Yang, D.; Xiao, H.-M. Chin. J. Struct. Chem. 2002, 21(4), 431.
38. Xiao, J.-J.; Zhang, J.; Yang, D.; Xiao, H.-M. Chin. J. Chem. Phys. 2002, 15(1), 41.
39. Xiao, J.-J.; Gong, X.-D.; Xiao, H.-M. Chin. J. Chem. Phys. 2002, 15(6), 433.
40. Xiao, H.-M.; Li, Y.-F. The Banding and Electronic Structures of Metal Azides; Science Press: Beijing, 1996.
41. Fukui, K. Theory of Orientation and Stereoselection, Reactivity and Structure, Concepts in Organic Chemistry, Springer: Berlin, 1975, Vol. 2.
42. Salzner, U. Synth. Met. 1999, 101, 482.
43. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; McGrawHill: New York, 1982.