Molecular models for explosives: Application to NTO (3-nitro-1,2,4-triazol-5-one)

Conference · Sun Jan 01 00:00:00 EST 1989

OSTI ID:5817663

Ritchie, J P; Kober, E M

We calculated structures and energies for several isomers of 3-nitro-1,2,4-triazol-5-one (NTO), using molecular orbital theory. The 1H,4H isomer was found to be lowest in energy. We predict the existence of an additional low-lying form that may either be directly observable or have its existence inferred in experiments. We also calculated some possible forms of the conjugate base of NTO. Finally, we have applied a new method of calculation to predict the geometry of the diaminoguanidinium salt of NTO. 16 refs., 4 figs., 5 tabs.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 5817663
• Report Number(s): LA-UR-89-459; CONF-890811-11; ON: DE89007756
• Resource Relation: Conference: 9. international symposium on detonation, Portland, OR, USA, 28 Aug - 1 Sep 1989; Other Information: Portions of this document are illegible in microfiche products
• Country of Publication: United States
• Language: English

Related Subjects

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE
GUANIDINES
MOLECULAR STRUCTURE
NITRO COMPOUNDS
SALTS
THIAZOLES
ATOMIC MODELS
BOND LENGTHS
CHEMICAL EXPLOSIVES
ISOMERS
MOLECULES
AZOLES
CARBONIC ACID DERIVATIVES
DIMENSIONS
EXPLOSIVES
HETEROCYCLIC COMPOUNDS
LENGTH
MATHEMATICAL MODELS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
450100* - Military Technology
Weaponry
& National Defense- Chemical Explosions & Explosives