Quantum chemical, ballistic and explosivity calculations on 2,4,6,8-tetranitro-1,3,5,7-tetraaza cyclooctatetraene: A new high energy molecule

Journal of Hazardous Materials

Volumn 134, Issue 1-3, 2006, Pages 36-40

  Gejji, S P ^a   Talawar, M B ^b   Mukundan, T ^b   Kurian, E M ^b  

^a UNIVERSITY OF PUNE   (India)

^b HIGH ENERGY MATERIALS RESEARCH LABORATORY   (India)

Author keywords

Hartree Fock theory; High energy materials; Quantum chemical investigations; Tetranitro tetraaza cyclococtatetraene

Indexed keywords

BALLISTICS; CHEMICAL BONDS; DETONATION; MATHEMATICAL MODELS; OLEFINS; PRESSURE EFFECTS; QUANTUM THEORY;

HARTREE-FOCK THEORY; HIGH ENERGY MATERIALS; QUANTUM CHEMICAL INVESTIGATIONS; TETRANITRO TETRAAZA CYCLOCOCTATETRAENE;

EXPLOSIVES;

2,4,6,8 TETRANITRO 1,3,5,7 TETRAAZACYCLOOCTATETRAENE; CARBON; CYANIDE; CYCLOOCTANE DERIVATIVE; EXPLOSIVE; NITRITE; NITRO DERIVATIVE; NITROGEN DERIVATIVE; TETRAMER; UNCLASSIFIED DRUG;

BALLISTICS; CHEMICAL BONDS; DETONATION; EXPLOSIVES; MATHEMATICAL MODELS; OLEFINS; PRESSURE EFFECTS; QUANTUM THEORY;

CHEMICAL COMPOUND; DECOMPOSITION; ELECTRON DENSITY; EXPLOSIVE; TOPOGRAPHY;

AB INITIO CALCULATION; ANALYTICAL PARAMETERS; ARTICLE; BALLISTICS; CALCULATION; CHEMICAL BOND; DECOMPOSITION; DENSITY; ELECTRON; ENERGY; EXPLOSION; HEATING; MOLECULE; QUANTUM CHEMISTRY; THEORETICAL MODEL; THEORETICAL STUDY; THEORY; TOPOGRAPHY; VELOCITY;

ELECTRONS; FORENSIC BALLISTICS; HETEROCYCLIC COMPOUNDS, 1-RING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NITRO COMPOUNDS; ORGANIC CHEMICALS;

EID: 33646698431     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2005.10.049     Document Type: Article

References (11)

1. Korkin A.A., and Bartlett R.J. J. Am. Chem. Soc. 118 (1996) 12244
2. Krorkin A.A., Leszczynski J., and Bartlett R.J. J. Phys. Chem. 100 (1996) 9840
3. Frisch M.J., Trucks G.W., Schlegel H.B., Gill P.M.W., Johnson B.G., Robb M.A., Cheeseman J.R., Keith T., Petersson G.A., Montgomery J.A., Raghavachari K., Al-Laham M.A., Zakrzewski V.G., Ortiz J.V., Foresman J.B., Peng C.Y., Ayala P.Y., Chen W., Wong M.W., Andres J.L., Replogle E.S., Gomperts R., Martin R.L., Fox D.J., Binkley J.S., Defrees D.J., Beker J., Stewart J.P., Head-Gordon M., Gonzalez C., and Pople J.A. Gaussian 94, Revision B.3 (1995), Gaussian Inc., Pittisburgh, PA
4. Bader R.F.W. Atoms in Molecules: A Quantum Theory (1990), Clarendon, Oxford
5. Patil U.N., Dhumal N.R., and Gejji S.P. Theor. Chim. Acta 112 (2004) 27
6. Stewart J.P.J. Comp. Chem. 11 (1990) 543
7. J.R. Stine, Predictioon of Crystal Densities of Organic Explosives by Group Additivity, Los Alamos Scientific Laboratory, Los Alamos, NM, Report DE81032016 (1981).
8. C.L. Mader, FORTRAN BKW: A Code for Computing the Detonation Properties of Explosives, Los Alamos Scientific Laboratory, Los Alamos, NM, Report, LA-3704 (1967).
9. Sanford G., and McBride B.J. Computer Program for Calculation of Complex Chemical Equilibrium Compositions and Applications. I. Analysis vol. 1331 (1994), NASA Reference Publication pp. 1-41
10. De Paz J.L.G., and Ciller J. Propell. Explos. Pyrotech. 18 (1993) 33
11. Gubin S.A., Odentsov V.V., and Pepkin V.I. Khim. Fiz. 10 (1991) 848