A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures

Faraji, Rahim; Moeinian, Shahab; Fathahiyan, Leila; Godarzi, Maryam; Nasrolah Kalantari, Ashkan

doi:10.22034/ijnc.2019.34771

Document Type : Research Paper

Authors

¹ Expert of Medical Engineering Reasearch Group, Standard Reasearch Institue.

² Department of Chemical engineering. Central Tehran Branch Islamic Azad University Tehran Iran.

³ Islamic Azad University Electronic Campus (IAUEC). Central Tehran Branch Islamic Azad University Tehran

https://doi.org/10.22034/ijnc.2019.34771

Abstract

In this article, synthesis of the explosive synthesis of tetrazolo [1,5-b][1,2,4]triazine from the reaction of 1,5-diaminotetrazole with glyoxal in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic parameters performed on all of them. The amount of ∆H, ∆S and ∆G of this reaction at different temperatures in form of sum of parameters discrepancy in the products than reactants is obtained. And finally, the best temperature for the synthesis of explosive according to the obtained thermodynamic parameters were evaluated.

Keywords

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International Journal of New Chemistry

A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures

References

References

Volume 6, Issue 2
April 2019
Pages 133-142

A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures

References

References

Volume 6, Issue 2April 2019Pages 133-142

Volume 6, Issue 2
April 2019
Pages 133-142