Contemplation on the protonation of TEX

• Autorzy: Türker L.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

TEX; explosives; ethers; acetals; decomposition; DFT calculations

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2014
• Tom: Vol. 11, no. 2
• Strony: 307--319
• Opis fizyczny: Bibliogr. 41 poz., rys., tab.

Twórcy

autor

Türker L.

• Middle East Technical University, Department of Chemistry 06531, Ankara, Turkey

Bibliografia

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