nitrogen analogs of tex – a computational study
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ID: 156344
2014
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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.
| Reference Key |
trker2014defencenitrogen
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|---|---|
| Authors | ;Lemi Türker |
| Journal | Journal of forensic and legal medicine |
| Year | 2014 |
| DOI |
10.1016/j.dt.2014.07.001
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