Quantum chemical treatment of cyanogen azide and its univalent and divalent ionic forms

Date

2008-05-30

Author

Türker, Burhan Lemi
Atalar, Taner

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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

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Citation Formats

B. L. Türker and T. Atalar, “Quantum chemical treatment of cyanogen azide and its univalent and divalent ionic forms,” JOURNAL OF HAZARDOUS MATERIALS, pp. 966–974, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62699.