Theoretical studies on a series of 1,2,4-triazoles derivatives as potential high energy density compounds

Journal of Chemical Sciences

Zhang Rui-Zhou1¹  Zhang Xian-Zhou²  Li Xiao-Hong1 2¹ 

[1] College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China$$;College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China$$

关键词: Density functional theory;    heat of formation;    bond dissociation energy;    isodesmic reactions;    detonation performance.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Density functional theory calculations at B3LYP/6-31G∗∗ and B3P86/6-31G∗∗ levels were performed to predict the densities (𝜌), detonation velocities (D), pressures (P) and the thermal stabilities for a series of 1,2,4-triazole derivatives for looking high energy density compounds (HEDCs). The heats of formation (HOFs) are also calculated via designed isodesmic reactions. The calculations on the bond dissociation energies (BDEs) indicate that the position of the subsitutent group has great effect on the BDE and the BDEs of the initial scission step are between 31 and 65 kcal/mol. In addition, the condensed phase heats of formation are also calculated for the title compounds. These results would provide basic information for further studies of HEDCs.

【 授权许可】

Unknown