title: Quantum chemical, ballistic and explosivity calculations on 2,4,6,8-tetranitro-1,3,5,7-tetraaza cyclooctatetraene: a new high energy molecule.
abstract: Ab initio molecular orbital calculations have been carried out on 2,4,6,8-tetranitro-1,3,5,7-tetraazacyclooctatetraene, the tetramer of the series (NO(2)CN)(n) where n=1-4, using the Hartree-Fock theory with the 6-31 G(d) basis set. These calculations yield three conformers for the tetramer with D(4h), C(4h) and C(2) symmetries. The nonplanar conformer with the C(2) symmetry turns out to be 99.0 and 164.4kJmol(-1), respectively, lower in energy than the C(4h) and D(4h) conformers. The electron density topography - the density at the bond critical point - has been used as a measure of the CNO(2) strengths. Based on these bond strengths, heats of formation [obtained from the parametric model 3 (PM3) method] and specific decomposition energies, it may be concluded that (NO(2)CN)(4) is a promising candidate in the class of high energy molecules. Theoretically computed explosive (velocity of detonation, detonation pressure, etc.) and ballistic (characteristic velocity, specific impulse, etc.) parameters support these conclusions.
authors.affiliation: University of Pune, Pune 411 007, India. spgejji@chem.unipune.ernet.in
authors.forename: S P
authors.initials: SP
authors.lastname: Gejji
authors.forename: M B
authors.initials: MB
authors.lastname: Talawar
authors.forename: T
authors.initials: T
authors.lastname: Mukundan
authors.forename: E M
authors.initials: EM
authors.lastname: Kurian
mesh_terms: D004583:Electrons; D044709:Forensic Ballistics; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009574:Nitro Compounds / Q000737:chemistry*; D009930:Organic Chemicals / Q000737:chemistry*
chemical_list: C514322:2,4,6,8-tetranitro-1,3,5,7-tetraaza cyclooctatetraene; D006573:Heterocyclic Compounds, 1-Ring; D009574:Nitro Compounds; D009930:Organic Chemicals