An ab initio study on ethylenedinitramine and its monovalent ions

By computational studies it was found that interaction of an α-particle with TEX (an explosive molecule having a cage structure) disturbs the molecular skeleton dramatically. As the α-particle exerts its positive electrostatic field, the C-C bond between the dioxalane * Prof. Dr. L. Türker 2025 rings present in TEX breaks down forming the dication of TEX. The calculation were done within the constraints of the density functional theory at the level of B3LYP using various bases sets, mainly 6-31++G(d,p).

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An ab initio study on ethylenedinitramine and its monovalent ions

Cited by 2 publications

References 20 publications

Interaction of an α‐Particle with TATB

Interaction of an α‐Particle with TATB

Destructive Effect of an α‐Particle on TEX

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