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

Conference · Sun Jan 01 04:00:00 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 Lab., NM (USA)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 5817663
• Report Number(s): LA-UR-89-459; CONF-890811-11; ON: DE89007756
• Country of Publication: United States
• Language: English

Related Subjects

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