Leila Shemshaki - Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran
Roya Ahmadi - Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran

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 .

Enthalpy of formation , TTA, boron nitride cage