Density functional calculations of C-NO2 bond dissociation energies for nitroalkanes molecules

Jiegou Huaxue

Volumn 26, Issue 12, 2007, Pages 1481-1485

  Li, Xiao Hong ^a,b   Zhang, Rui Zhou ^a   Zhang, Xian Zhou ^c   Yang, Xiang Dong ^b   Cheng, Xin Lu ^b  

^a HENAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b SICHUAN UNIVERSITY   (China)

^c HENAN NORMAL UNIVERSITY   (China)

Author keywords

Bond dissociation energy; Density functional calculation; Energetic compound; Nitroalkane

Indexed keywords

EID: 38049096134     PISSN: 02545861     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (26)

1. Andrew, D. H. Phys. Rev. 1990, 36, 544-554.
2. Holtz, E. V.; Omellas, D. O.; Foltz, M. F. Propellants, Explosives, Pyrotechnies 1994, 19, 206-212.
3. Foltz, M. F. Propellants, Explosives, Pyrotechnies 1994, 19, 63-69.
4. Melius, C. F. in Bulusu, S. N. (Ed.) Chemistry and Physics of Energetic Materials (Netherlands: Kluwer) 1990.
5. Owens, F. J. J. Mol. Struct. (Theochem.) 1996, 370, 11-16.
6. Rice, B. M.; Sahu, S.; Owens, F. J. J. Mol. Struct. (Theochem.) 2002, 583, 69-72.
7. Marynick, D. S.; Ray, A. K.; Fry, J. L.; Kleier, A. J. Mol. Struct. (Theochem.) 1984, 108, 45-48.
8. Klerier, D. A.; Lipton, M. A. J. Mol. Struct. (Theochem.) 1984, 109, 39-42.
9. Marynick, D. S.; Ray, A. K.; Fry, J. L. Chem. Phys. Lett. 1985, 116, 429-433.
10. Mckee, M. L. J. Chem. Phys. 1989, 93, 7365-7369.
11. Mckee, M. L. J. Am. Chem. Soc. 1986, 108, 5784-5792.
12. Donald, F. M.; David. F. G. Annu. Rev. Phys. Chem. 1982, 33, 493-532.
13. Peeter, B.; Mar, A. K.; Alar, R.; Aleksander, T. J. Phys. Chem. A 2000, 104, 1602-1607.
14. Asit, K. C.; Pham, C. N.; Minh, T. N. J. Phys. Chem. A 2003, 107, 9182-9188.
15. Jursic, B. S. J. Mol. Struct. (Theochem.) 1996, 366, 103-108.
16. Yong, F.; Wang, J. T.; Lei, L.; Guo, Q. X. J. Phys. Org. Chem. 2003, 16, 883-890.
17. Henry, D. J.; Parkinson, C. J.; Mayer, P. M.; Radom, L. J. Phys. Chem. A 2001, 05, 6750-6756..
18. Frisch, M. J.; Trucks, O. 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.; Baboul, A. G.; Stefaaov, 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.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN 98, Gaussian Inc.: Pittsburgh PA 1998.
19. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
20. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
21. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200-206
22. Perdew, J. P.; Wang Y. Phys. Rew. B 1992, 45, 13244-13249.
23. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
24. Atkins, P. W. Physical Chemistry, Sixth Ed.; Oxford University Press, Oxford 1998.
25. Nazin, G. M.; Manelis, G. B. Russ. Chem. Rev. 1994, 63, 313-322.
26. Jursic, B. S. J. Mol. Struct. (Theochem.) 1998, 422, 253-260.