Conformations and charge distributions of diazocyclopropanes

International Journal of Quantum Chemistry

Volumn 108, Issue 13, 2008, Pages 2615-2622

  Borges Jr , Itamar ^a  

^a MILITARY INSTITUTE OF ENGINEERING   (Brazil)

Author keywords

B3LYP DFT 6 31G(d,p); Diazocyclopropanes; Distributed multipole analysis; Energetic materials; Sensitivity to impact

Indexed keywords

ARSENIC COMPOUNDS; ATOMIC PHYSICS; ATOMS; CHARGED PARTICLES; CHLORINE COMPOUNDS; PROPANE; SENSITIVITY ANALYSIS;

B3LYP-DFT/6-31G(D,P); C-N BOND; CHARGE BUILD-UP; DENSITY MATRICES; DIAZO GROUPS; DIAZOCYCLOPROPANES; DISTRIBUTED MULTIPOLE ANALYSIS; ELECTRON WITHDRAWING; ENERGETIC MATERIALS; HIGH ENERGIES; MOLECULAR CHARGING; SENSITIVITY TO IMPACT;

CHARGE DISTRIBUTION;

EID: 52449115117     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21671     Document Type: Conference Paper

References (18)

1. Kukja, M. M.; Stefanovich, E. V.; Kunz, A. B. J Chem Phys 2000, 112, 3417.
2. Thompson, D. L. In Overviews of Recent Research on Energetic Materials, Advanced Series in Physical Chemistry; Shaw, R. W.; Brill, T. B.; Thompson, D. L., Eds.; World Scientific: Singapore, 2005; Vol. 16, p 241.
3. Ali, A. N.; Son, S. F.; Asay B. W.; Sander, R. K. J Appl Phys 2005, 97, 063505.
4. Rice, B. M.; Hare, J. J. J Phys Chem A, 2002, 106, 1770.
5. Brill, T. D. In Overviews of Recent Research on Energetic Materials, Advanced Series in Physical Chemistry; World Scientific: Singapore, 2005; Vol. 16, p 1.
6. Murray, J. S.; Lane, P.; Politzer, P. Mol Phys 1998, 93, 187.
7. Politzer, P.; Murray, J. N.; Seminario, J. M.; Lane, P.; Edward Grice, M.; Concha, M. C. J Mol Struct (Theochem) 2001, 573, 1.
8. Rice, B. M.; Bird, E. F. C. J Mater Res 2006, 21, 2444.
9. Agrawal, J. P. Prog Energy Combust Sci 1998, 24, 1.
10. Kapur, N.; Ball, D. W. J Mol Struct (Theochem) 2005, 715, 151.
11. McAllister, M. A.; Tidwell, T. T. J Am Chem Soc 1992, 114, 5363.
12. Stone, A. J. Chem Phys Lett 1981, 3, 233.
13. Stone, A. J.; Aderton, M. Mol Phys 1985, 56, 1047.
14. Stone, A. J. J Chem Theory Comput 2005, 1, 1128.
15. Stone, A. J. The Theory of Intermolecular Forces; Oxford University Press: Oxford, 2000.
16. Borges, I., Jr.; Silva, A. M.; Aguiar, A. P.; Borges, L. E. P.; Santos, J. C. A.; Dias, M. H. C. J Mol Struct (Theochem) 2007, 822, 80.
17. Zhang, C.; Shu, Y.; Huang, Y.; Zhao, X.; Dong, H. J Phys Chem B 2005, 109, 8978.
18. Zeman, S. In Sensitivities of High Energy Compounds, Structure and Bonding; Klapotke, T. M., Ed.; Springer: Berlin-Heidelberg, 2007; Vol 125, p 195.