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

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 inf...

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Bibliographic Details
Main Authors: Ritchie, J. P., Kober, E. M.
Format: Article in Journal/Newspaper
Language:English
Published: Los Alamos National Laboratory 1989
Subjects:
Molecules
Organic Compounds
Dimensions
Bond Lengths
Carbonic Acid Derivatives
Guanidines
Organic Nitrogen Compounds
Thiazoles
Molecular Structure
Mathematical Models
Chemical Explosives
Length
Isomers
45 Military Technology
Weaponry
And National Defense
Explosives
Heterocyclic Compounds
Azoles
Organic Sulfur Compounds 450100* > Military Technology
& National Defense > Chemical Explosions & Explosives
Salts
Nitro Compounds
Atomic Models
Carbonic acid
Online Access:https://digital.library.unt.edu/ark:/67531/metadc1101550/
Description
Summary: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.

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