TY - JOUR ID - 38406 TI - The Effect of Boron Nitride Nanocage on the Thermodynamic and Energetic Properties of TATB JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Uroomiye, S. Sepehr AU - Hajizadeh, Neda AU - Aazh, Helen AD - Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran AD - M. A. In Analytical chemistry, Technical assistant of Jestar Sanat Company, No.28, Gilan St, Tehran, Iran AD - Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya Y1 - 2020 PY - 2020 VL - 7 IS - 3 SP - 184 EP - 194 KW - TATB KW - Boron nitride cage KW - density functional theory KW - Thermodynamic parameters DO - 10.22034/ijnc.2020.38406 N2 - In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific heat capacity values (CV) revealed the heat sensitivity of TATB has improved sharply after its interaction with BN nanocage. Some structural features like bandgap, chemical hardness, chemical potential, electrophilicity and maximum transferred charge capacity were also computed and the results indicated that the reactivity, conductance and electrophilicity of TATB enhances substantially after its reaction with B12N12. All of the computation were done by density functional theory in the B3LYP/6-31G(d) level of theory.  UR - https://www.ijnc.ir/article_38406.html L1 - https://www.ijnc.ir/article_38406_a3cf542824bae7a31679e96a16bfc908.pdf ER -