TY - JOUR ID - 32295 TI - The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Jalali Sarvestani, Mohammad Reza AU - Boroushaki, Tahereh AU - Ezzati, Mehdi AD - Young researchers and elits club, islamic azad university, yadegare imam khomeini (rah) share-rey branch AD - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran Y1 - 2018 PY - 2018 VL - 5 IS - 1 SP - 18 EP - 25 KW - Thermodynamic parameters KW - TEX KW - Boron nitride cage and Density functional theory DO - 10.22034/ijnc.2018.32295 N2 - In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (TEX) 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 was 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. UR - https://www.ijnc.ir/article_32295.html L1 - https://www.ijnc.ir/article_32295_af993e7eb0df14edf1ee2b837accb514.pdf ER -