A theoretical study on the structure and properties of DPO (2,5-dipicryl-1,3,4-oxadiazole)

作者：Wang Gui xiang; Shi Chun hong; Gong Xue dong; Xiao He ming^*

来源：Journal of Molecular Structure (Theochem), 2008, 869(1-3): 98-104.

DOI：10.1016/j.theochem.2008.09.001

• DPO
• Density functional theory
• IR
• Detonation properties
• Pyrolysis mechanism

DPO (2,5-dipicryl-1,3,4-oxadiazole) is optimized to obtain its molecular geometry and electronic structure at the DFT-B3LYP/6-31G* level. It is found that DPO molecule exist good conjugation property, symmetry (C(2)) and thermal stability. The assigned infrared spectrum is obtained and is used to compute the thermodynamic properties based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics. The gradients of C(p,m)(0) and S(m)(0) to the temperature decrease, but that of H(m)(0) increases as the temperature increases. Detonation velocity (D) and pressure (P) are evaluated using the modified Kamlet-Jacobs equations based on the calculated density (p) and heat of formation. Thermal stability and the pyrolysis mechanism of DPO are investigated by calculating the bond dissociation energies (BDE) at the unrestricted B3LYP/6-31G* level. It is found that the trigger bonds of DPO are possibly C-O, C-NO(2) and N-N bonds.

• 出版日期2008-11-30
• 单位南京理工大学