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A Computational View of PATO and its Tautomers
Date
2012-07-01
Author
Türker, Burhan Lemi
Bayar, Caglar Celik
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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1, 2, 4-Triazole and 3-amino-1, 2, 4-triazole are useful starting materials for the synthesis of many 1, 2, 4-triazole-based explosives. Electronic properties and KamletJacobs detonation performances of PATO (3-picrylamino-1, 2, 4-triazole) (a relatively inexpensive, insensitive, and thermally stable explosive) and its 1, 3- and 1, 5- tautomers are investigated computationally using PM3, HF/6-31G(d, p), and B3LYP/6-31G(d, p) methods. The relationships between the thermodynamic and kinetic stabilities and the aromaticities are examined for all structures and their relative sensitivities are compared in terms of bond dissociation energies. The use of both PM3 and isodesmic methods in the calculation of heat of formation of PATO is discussed.
Subject Keywords
Aromaticity
,
Density functional calculations
,
Detonation performance
,
Tautomerism
,
3-Picrylamino-1
,
4-triazole (PATO)
URI
https://hdl.handle.net/11511/51811
Journal
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
DOI
https://doi.org/10.1002/zaac.201200230
Collections
Department of Chemistry, Article