Quantum-chemical Investigation of Substituted s-Tetrazine Derivatives as Energetic Materials

Bulletin of the Korean chemical society

Surya. P. Tewari¹  Pandurang. M. Jadhav¹  Vikas D. Ghule¹  Radhakrishnan Sarangapani¹ 

关键词: s-Tetrazine;    Density functional theory;    Heat of formation;    Bond dissociation energy;    Density;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different -NO2, -NH2 and -N3 substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of -NO2 group improves the density as compared to -N3, and -NH2 groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.

【 授权许可】

Unknown