A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures
Journal Title: International Journal of new Chemistry - Year 2019, Vol 6, Issue 2
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.
Authors and Affiliations
Rahim Faraji; Shahab Moeinian; Leila Fathahiyan; Maryam Godarzi; Ashkan Nasrolah Kalantar
Keywords
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- EP ID EP46228
- DOI https://dx.doi.org/10.22034/ijnc.2019.34771
- Views 281
- Downloads 0
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