Destructive Effect of an α‐Particle on TEX |
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Authors: | Lemi Türker |
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Institution: | Middle East Technical University, Department of Chemistry, Ankara, Turkey |
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Abstract: | 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 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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Keywords: | TEX 4 10‐Dinitro‐2 6 8 12‐tetraoxa‐4 10‐diazawurtzitane α ‐Particle Explosives DFT calculations |
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