Contemplation on the Protonation of TEX

Date

2014-01-01

Author

Türker, Burhan Lemi

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The possibility of acid catalyzed decomposition of TEX, a well known explosive, is considered by investigating the stability of cations formed by protonation at different sites in the molecule. For this purpose, density functional theory has been employed at the B3LYP/6-31++G(d,p) and B3LYP/6-31G(d,p) levels. Various simple cations, as well as hydrogen-bridged cations of TEX and carbocations formed from protonated TEX, are considered which may undergo further acid catalyzed cleavage routes of the molecule.

Subject Keywords

TEX, DFT calculations, Decomposition, Acetals, Ethers, Explosives

URI

https://hdl.handle.net/11511/53935

Journal

CENTRAL EUROPEAN JOURNAL OF ENERGETIC MATERIALS

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Contemplation on the Protonation of TEX,” CENTRAL EUROPEAN JOURNAL OF ENERGETIC MATERIALS, pp. 307–319, 2014, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/53935.