Effect of magnesium on FOX-7 and its tautomers-A DFT treatment  

作　　者：Lemi Türker 

机构地区：[1]Middle East Technical University, Department of Chemistry, üniversiteler

出　　处：《Defence Technology（防务技术）》2018年第3期179-187,共9页Defence Technology

摘　　要：FOX-7 and its cisoid and transoid 1,5-tautomers as well as magnesium composites of all have been investigated quantum chemically within the restrictions of density functional theory(B3 LYP/6 e311ttG(d,p)). Certain physico-chemical and quantum chemical properties, energies, stabilities,calculated IR and UV-VIS spectra are discussed. The influence of magnesium atom is investigated. It has been found that in FOX-7 composites the magnesium is not a silent ingredient, but interacts with the organic constituents.FOX-7 and its cisoid and transoid 1,5-tautomers as well as magnesium composites of all have been investigated quantum chemically within the restrictions of density functional theory（B3 LYP/6 e311ttG（d,p））. Certain physico-chemical and quantum chemical properties, energies, stabilities,calculated IR and UV-VIS spectra are discussed. The influence of magnesium atom is investigated. It has been found that in FOX-7 composites the magnesium is not a silent ingredient, but interacts with the organic constituents.

关 键 词：FOX-7 镁原子 DFT 物理化学 药品性质 稳定性 成分 外力 

分 类 号：TQ560.1[化学工程—炸药化工]