A Density Functional Analysis of a Decomposition of 4-Nitro-1,2,3-Triazole through the Evolution of N2.

reportActive / Technical Report | Accession Number: ADA291954 | Open PDF

Abstract:

A density functional computational study shows that 4-nitro- 1,2,3-triazole, which is highly impact sensitive, can decompose through ring opening and subsequent N2 evolution, with the net release of 12 kcalmole. An input of 52 kcalmole is required to initiate the process. jg

Author(s):
Politzer, Peter ; Grice, M. E. ; Seminario, Jorge M.
Author Organization(s):
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
Pagination:
0009

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
TR-80
Contract/Grant Number(s):
N00014-95-1-0028
Monitor Series:
ONR
 Subject Terms
Joint Capability Areas:
JCA_3.2_Engagement; JCA_3_Force Application; JCA_3.2.1_Kinetic Means
Communities of Interest:
Energy and Power Technologies
Descriptor(s):
*FUNCTIONAL ANALYSIS, *DECOMPOSITION, *NITROGEN COMPOUNDS, DENSITY, COMPUTATIONS, OPENING(PROCESS), QUANTUM CHEMISTRY, CHEMICAL REACTIONS, RELEASE, RINGS, ENERGETIC PROPERTIES, AZOLES
Field(s)/Group(s):
Inorganic Chemistry, Organic Chemistry, Physical Chemistry
Keyword(s):
*DENSITY FUNCTIONAL, NITROTRIAZOLE
Report Date:
1995 Mar 20