The thermodynamic parameters of the formation of derivatives of 1-(4-nitrophenyl)-1H-Tetrazole (NPHT) with Boron Nitride nano-cage structure in different temperature conditions, the DFT method

Document Type : Research Paper


In this study, the response is derived, high-energy material 1-(4-nitrophenyl)-1H-Tetrazole (NPHT) with boron nitridenano-cages in different conditions of temperature, density functional theory methods were studied. for this purpose, the material on both sides were geometrically optimized, then the calculation of the thermodynamic parameters were performed on all of them. The amount of ΔH, ΔS and ΔG of this reaction at different temperatures for different products together, these parameters in the raw material is obtained. And finally, the best temperatures for the synthesis of derivatives, according to the results of thermodynamic parameters were evaluated.