Study On The Structural Stability Of High Energy Azide Containing Phosphorus

Globally,national security issues are the focus of people's increasing attention.National defense is the top priority.National defense forces cannot do without high-energy materials,High-energy materials play an important role in launching weapons,including their advancement and destruction.The research of explosives is inseparable from high-energy materials.Therefore,high-energy materials have always been pursued by scientists.Among them,high-energy azido compounds have attracted much attention from scientists.The reason is that the bond dissociation energy of polynitrogen compounds exists in its single bond,double bond,and triple bond.The significant difference is that the bond dissociation energy of single bond and double bond is significantly smaller than that of triple bond.In addition,the high-energy azido compound brings harmless substances to the environment during the release process,and its environmental protection is self-evident.Therefore,the high-energy azide compound has a very promising prospect.It is worth noting that the high energy of nitrogen and nitro single and double bonds leads to the metastable state of polynitrogen compounds,so the synthesis and handling of these compounds is a challenge.Therefore,high-energy azido compounds are generally difficult to synthesize in the laboratory and analyze their properties.The stability and enthalpy of formation of high-energy substances are our primary considerations.This topic focuses on the structural stability of phosphorus-containing high-energy azide compounds,and analyzes the structural stability of OP(N₃)₃and SP(N₃)₃.Explore its performance as a high-energy material,and synthesize and design phosphorus-containing high-energy azide compounds HNP(N₃)₃,FNP(N₃)₃,Cl NP(N₃)₃,and study the stability of their structures,except that we already know OP(N₃)₃and SP(N₃)₃exist stably at 22 degrees Celsius and minus 30 degrees Celsius,respectively.This article reports for the first time other phosphorus-containing high-energy azido-based azide compounds,in order to discover high-efficiency phosphorus-containing compounds.For high-energy azido compounds,we expect them to have relatively high heat of formation and kinetic stability.The results obtained by the calculation method effectively avoid the danger that may occur in the blind experiment,reduce the risk and loss,and calculate the results can be used as a guide to provide a clear reference direction for subsequent experiments.The success of the synthesis of high-energy azide compounds in the laboratory depends on its kinetic stability.Under quantum chemical calculations,we used density functional theory(DFT)to study the structures of phosphorus-containing high-energy azide compounds OP(N₃)₃and SP(N₃)₃,and found their decomposition transition states,respectively reaching the decomposition barriers of 42.8 Kcal?mol^-1and 30.7 Kcal?mol^-1proves their good stability.Furthermore,we synthesized and designed phosphorus-containing high-energy azide compounds HNP(N₃)₃,FNP(N₃)₃,Cl NP(N₃)₃.Through the study of their potential energy surfaces,they all have higher decomposition barriers(high above 30Kcal?mol^-1),it is very likely to be synthesized in the laboratory.Phosphorus-containing high-energy azide-based system compounds can release high energy,and their decomposition product is N₂,a harmless substance to the environment,which is a high-energy material that scientists need.With the deepening of research on phosphorus-containing high-energy azide-based compound systems,more stable and higher-energy nitrogen-rich compounds will appear in our laboratory.