S. Sepehr Uroomiye
Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran
[ 1 ] - Investigating the Effect of Fullerene on the Basicity of Paraphenylenediamine by using the Quantum Chemistry Methods
In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by using the NBO me...
[ 2 ] - The Effect of Boron Nitride Nanocage on the Thermodynamic and Energetic Properties of TATB
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 ...
نویسندگان همکار