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Effect of Magnesium Atom on CL-20——A DFT Treatment

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【作者】 Lemi Türker

【Author】 Lemi Türker;Department of Chemistry niversiteler,Middle East Technical University;

【机构】 Department of Chemistry niversiteler,Middle East Technical University

【摘要】 The effect of magnesium atom on 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtizane(HNIW,CL-20)explosive is considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p).The Mg atom transfers some electron population to CL-20and one of the nitro groups linked to 6-membered piperazine ring system(base)is expelled in the prenitrite form.The total Mulliken charges on the NO2group reveals that the respective nitramine bond in CL-20is the most susceptible one to impact.The calculated IR and UV-VIS spectra are investigated.The effect of Mg atom on the molecular orbital energies,especially the HOMO and LUMO has been discussed.Narrowing of the interfrontier molecular orbital energy gap(Δε)in the composite system occurs.Therefore,the composite system is more susceptible to impact compared to CL-20.

  • 【DOI】10.14077/j.issn.1007-7812.2017.06.003
  • 【分类号】TQ560.1
  • 【下载频次】13
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