Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (12): 3337-3344.doi: 10.3866/PKU.WHXB20101211

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Molecular Design of 3,3′-Azobis-1,2,4,5-tetrazine-Based High-Energy Density Materials

ZHANG Jing-Jing1, GAO Hong-Wei2, WEI Tao2, WANG Chao-Jie2   

  1. 1. Renji College, Wenzhou Medical College, Wenzhou 325035, Zhejiang Province, P. R. China;
    2. Department of Pharmacy, Wenzhou Medical College, Wenzhou 325035, Zhejiang Province, P. R. China
  • Received:2010-07-19 Revised:2010-09-19 Published:2010-12-01
  • Contact: WEI Tao E-mail:weitao@wzmc.edu.cn
  • Supported by:

    The project was supported by the Natural Science Foundation of Zhejiang Province, China (Y5080043).

Abstract:

We systematically studied the heats of formation (HOFs) for a series of 3,3′-azobis-1,2,4, 5-tetrazine derivatives by density functional theory (DFT). The results show that the —N3 group plays a very important role in increasing the HOFs for these derivatives. An analysis of the bond dissociation energies for the weakest bonds indicates that the attachment of —NH2 or —N3 group to 3,3′-azobis-1,2,4, 5-tetrazine is favorable in enhancing its thermal stability. The calculated detonation velocities (D) and pressures (p) indicates that —NO2 or —NF2 largely enhances the detonation performance of the derivatives. Considering the detonation performance and the thermal stability, the three derivatives may be regarded to be promising candidates for high-energy density materials (HEDMs).

Key words: Density functional theory, 3,3′-Azobis-1,2,4,5-tetrazine, Heat of formation, Bond dissociation energy, Detonation property

MSC2000: 

  • O641