Nitrogen analogs of TEX – A computational study |
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Institution: | Middle East Technical University, Department of Chemistry, 06531 Ankara, Turkey |
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Abstract: | TEX, a well-known nitramine type explosive, has been subjected to centric perturbations by replacing its etheric (acetal) oxygens with nitrogen atoms one by one. The structural features, stabilities and IR and UV-VIS spectra of new structures formed are investigated. For this purpose, density functional theory has been employed at the B3LYP/6-31G (d,p) and B3LYP/6-311G(d) levels. In general the calculations revealed that the oxygen–nitrogen replacement resulted in more energetic but less sensitive structures than TEX. |
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Keywords: | TEX Explosives Nitramines Cyclic amines Aminals DFT calculations |
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