Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Quantum-chemical Investigation of Substituted s-Tetrazine Derivatives as Energetic Materials

  • Ghule, Vikas D. (Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad) ;
  • Sarangapani, Radhakrishnan (High Energy Materials Research Laboratory (HEMRL)) ;
  • Jadhav, Pandurang. M. (High Energy Materials Research Laboratory (HEMRL)) ;
  • Tewari, Surya. P. (Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad)
  • Received : 2011.08.02
  • Accepted : 2011.12.13
  • Published : 2012.02.20
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Abstract

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 $-NO_2$, $-NH_2$ and $-N_3$ 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 $-NO_2$ group improves the density as compared to $-N_3$, and $-NH_2$ groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.

Keywords

References

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