Theoretical Study On Synthesis And Stabilities Of N₇CR Series

Nitrogen-rich compounds as high energy density materials（HEDM）have been always a hot topic in lots of fields.In recent years,it has been reported in a large number of literature.Rapid development has been achieved in both theoretical calculation and experimental synthesis.As is known to all,the synthesis of energetic materials must be first consider the stability and enthalpy of formation,development process of energetic materials with high risk,which is caused by the detonation because it has the characteristics of high stability.The calculation based on the theory of the way of doping different substituents azidotetrazolates research work is carried out.We study the synthesis reaction process of CN₇^-,the geometric structure and stability of the neutral compound formed by doping H,-CH₃,-NH₂,F,Cl.The calculated results can be used as a theoretical reference to avoid the danger of repeated experiments.In this paper,we use N₃^-and N₃CN as reactants to design chemical reaction path synthesis of N₇C^-by density functional method.Studied the geometry structure involved in the whole process,the thermodynamic and kinetic stability analysis.Studied when different substituents（H,-CH₃,-NH₂,F,Cl）doped into the CN₇^-structure.By studying the potential energy surface of the system,the path of the isomerization reaction was determined and the decomposition potential barrier was determined to determine the dynamic stability.Analysis shows that the compounds have a high content of nitrogen;when doped into H atoms（N₇CH）stability compared with CN₇^-when the system has been significantly improved(the system barrier height from 29.7 to 38.9kcal·mol^-1).Furthermore,the stability of the whole N₇CR system is above the limit of the theoretical synthesis.It is foreseeable that the theoretical study of nitrogen rich compounds will be rapid development,and it will provide more comprehensive data for experimental synthesis.