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.
Journal Title: International Journal of new Chemistry - Year 2015, Vol 2, Issue 4
Abstract
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 .
Authors and Affiliations
Leila Shemshaki; Roya Ahmadi
Keywords
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