Contemplation on the Protonation of TEX

被引：0

作者：

Turker, Lemi ^{[1
]}

机构：

[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey

来源：

CENTRAL EUROPEAN JOURNAL OF ENERGETIC MATERIALS | 2014年 / 11卷 / 02期

关键词：

TEX; explosives; ethers; acetals; decomposition; DFT calculations; BOND-DISSOCIATION ENERGIES; SEMIEMPIRICAL METHODS; OPTIMIZATION; PARAMETERS; EXCHANGE; VIEW;

D O I：

暂无

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

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.

引用

页码：307 / 319

页数：13

共 39 条

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