First-principles study on electronic structures of four heat-resistant energetic compounds
The molecular structures,Mulliken charge populations,molecular electrostatic potentials(MEP)and Hirshfeld surfaces of 2,2',4,4',6,6'-hexanitrobiphenyl(HNBP),2,2',4,4',6,6'-hexanitrostilbene(HNS),2,5-dipicryl-1,3,4-oxadiazole(DPO)and 5,5'-bis(2,4,6-trinitrophenyl)-2,2'-bis(1,3,4-oxadiazole)(TKX-55)were simulated and calculated with the first principles method.By studying the mo-lecular properties,electronic properties and intermolecular interactions,we can understand the heat resistance mechanism of energetic compounds with high heat resistance.The results showed that the complexity of the bridge connection structure and the strong intermolecular hydrogen bond interaction can enhance the stability of energetic compounds.In addition,it was found that the addition of intermediate groups would affect the charge distribution of carbon atoms on aromatic rings on both sides of the molecules and the area of positive and negative electrostatic potential regions on the surfaces of the four energetic compounds.
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