Molecular Design of 1,2,4,5-Tetrazine-Based High-Energy Density Materials

作者：Wei Tao; Zhu Weihua^*; Zhang Xiaowen; Li Yu Fang; Xiao Heming

来源：Journal of Physical Chemistry A, 2009, 113(33): 9404-9412.

DOI：10.1021/jp902295v

The heats of formation (HOFs) for a series of 1,2,4,5-tetrazine derivatives were calculated by using density functional theory (DFT), Hartree Fork (HF), and Moller-Plesset (MP2) as well as semiempirical methods. The effects of different basis bets on HOFs were also considered. Our results show that the -CN or -N(3) group plays a very important role in increasing the HOF values of the 1,2,4,5-tetrazine derivatives. An analysis of the bond dissociation energies for the weakest bonds indicates that substitutions of the -N(3), -NH(2), -CN, -OH, or -Cl group are favorable for enhancing the thermal stability of 1,2,4,5-tetrazitle, but the -NHNH(2), -NHNO(2), -NO(2), -NF(2), or -COOH group produces opposite effects. The calculated detonation velocities and pressures indicate that the -NF(2) or -NO(2) group is very helpful for enhancing the detonation performance for the derivatives, but the case is quite the contrary for the -CN, -NH2, or -OH group. Considered the detonation performance and thermal stability, three derivatives may be regarded as potential candidates of high-energy density materials (HEDMs).

• 出版日期2009-8-20
• 单位温州医科大学; 南京理工大学