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
محل انتشار: فصلنامه شیمی نوین، دوره: 2، شماره: 4
سال انتشار: 1395
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 413
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شناسه ملی سند علمی:
JR_IJNC-2-4_002
تاریخ نمایه سازی: 20 آبان 1397
چکیده مقاله:
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 .
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نویسندگان
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