Investigation of High-energy Heterocyclic Synthesis as a Green Fuel from the Reaction of 3,6-D-aminotrazine with Nitric acid and Sodium azid; Under Different Temperature Conditions, by DFT Method

Alzahar, Fatima

doi:10.22034/ijnc.2017.35354

Document Type : Research Paper

Author

Fatima Alzahar

Department of Chemistry, Bishop Heber College (Autonomous), Tiruchirappalli-620 017, Tamil Nadu, India.

https://doi.org/10.22034/ijnc.2017.35354

Abstract

In this research, the synthesis of heterocyclic explosives (ATTz) from the reaction of 3,6-D-amino-tetrazine with Nitric acid and sodium azide were studied under different temperature conditions using the functional density theory method. For this purpose, the materials were first geometric optimization reaction sides, then the thermodynamic parameters were calculated for all of them. Then, the values of ΔH, ΔG, ΔS of this reaction were obtained at different temperatures as the sum of these parameters in the products to the raw materials. Finally, the best temperature for the synthesis of explosives was evaluated according to the thermodynamic parameters.

Keywords

References

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International Journal of New Chemistry

Investigation of High-energy Heterocyclic Synthesis as a Green Fuel from the Reaction of 3,6-D-aminotrazine with Nitric acid and Sodium azid; Under Different Temperature Conditions, by DFT Method

References

References

Volume 4, Issue 4
December 2017
Pages 111-117

Investigation of High-energy Heterocyclic Synthesis as a Green Fuel from the Reaction of 3,6-D-aminotrazine with Nitric acid and Sodium azid; Under Different Temperature Conditions, by DFT Method

References

References

Volume 4, Issue 4December 2017Pages 111-117

Volume 4, Issue 4
December 2017
Pages 111-117