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Quantum chemical treatment of cyanogen azide and its univalent and divalent ionic forms
Date
2008-05-30
Author
Türker, Burhan Lemi
Atalar, Taner
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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An explosive material, cyanogen azide (CN4) and its univalent and divalent anionic and cationic forms have been studied quantum chemically by using different theoretical approaches. In this study, the structures considered have been screened for their relative stabilities. Also, they have been investigated whether the charged forms play a role in the usual explosion process or any electrical charging during storage cause explosion. Various quantum chemical properties are obtained and discussed. It has been found that the univalent cation and anion and divalent cation formations do not cause much change in the molecular structure as compared to the neutral cyanogen azide molecule, whereas the divalent anionic form exhibits drastic changes in the geometry, resulting in bond cleavage to eliminate nitrogen molecule.
Subject Keywords
Environmental Engineering
,
Waste Management and Disposal
,
Pollution
,
Health, Toxicology and Mutagenesis
,
Environmental Chemistry
URI
https://hdl.handle.net/11511/62699
Journal
JOURNAL OF HAZARDOUS MATERIALS
DOI
https://doi.org/10.1016/j.jhazmat.2007.09.048
Collections
Department of Chemistry, Article