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

作     者：Lemi Türker Lemi Türker

作者机构：Department of Chemistry Universiteler Middle East Technical University Ankara Turkey 06231 

出 版 物：《火炸药学报》 (Chinese Journal of Explosives & Propellants)

年 卷 期：2017年第40卷第6期

页      面：17-22页

核心收录：

学科分类：082604[工学-军事化学与烟火技术] 08[工学] 0826[工学-兵器科学与技术] 

主　　题：CL-20 hexanitro hexaazaisowurtizane explosives magnesium density functional theory 

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 *** total Mulliken charges on the NO2group reveals that the respective nitramine bond in CL-20is the most susceptible one to *** calculated IR and UV-VIS spectra are *** effect of Mg atom on the molecular orbital energies,especially the HOMO and LUMO has been *** of the interfrontier molecular orbital energy gap(Δε)in the composite system ***,the composite system is more susceptible to impact compared to CL-20.