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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 2
BKCSDE 33(2)
February 20, 2012 

Quantum-chemical Investigation of Substituted s-Tetrazine Derivatives as Energetic Materials
Vikas D. Ghule*, Radhakrishnan Sarangapani, Pandurang. M. Jadhav, Surya. P. Tewari
s-Tetrazine, Density functional theory, Heat of formation, Bond dissociation energy, Density
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.
564 - 570
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