the thermodynamic parameters derived material [1,5-b] tetrazolo [1,2,4] terry inflorescences (tta) with boron nitride nano- cages in different conditions of temperature , density functional theory method

in this study the reaction of the derivative, material [1,5-b] tetrazolo [1,2,4] terry inflorescences (tta) with boron nitride nano- cages in different conditions of temperature , density functional theory methods were studied. for this purpose, the material on both sides were geometrically optimized reaction, then the calculation of the thermodynamic parameters were performed on all of them. the values of δh, δg, δs the reaction at different temperatures for different products together, these parameters in the raw material is obtained. and finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated.