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

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...

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Main Authors:	Rahim Faraji, Shahab Moeinian, Leila Fathahiyan, Maryam Godarzi, Ashkan Nasrolah Kalantari
Format:	Article
Language:	English
Published:	Iranian Chemical Science and Technologies Association 2019-04-01
Series:	International Journal of New Chemistry
Online Access:	http://www.ijnc.ir/article_34771_0c15c89a42b98d4d92c86b4104add6ba.pdf

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spelling	doaj-95a2d667328c483493c801a3d9108c902020-11-25T02:24:42ZengIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72372383-188X2019-04-016213314210.22034/ijnc.2019.3477134771A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different TemperaturesRahim Faraji0Shahab Moeinian1Leila Fathahiyan2Maryam Godarzi3Ashkan Nasrolah Kalantari4Expert of Medical Engineering Reasearch Group, Standard Reasearch Institue.Expert of Medical Engineering Reasearch Group, Standard Reasearch Institue.Department of Chemical engineering. Central Tehran Branch Islamic Azad University Tehran Iran.Islamic Azad University Electronic Campus (IAUEC). Central Tehran Branch Islamic Azad University TehranIslamic Azad University Electronic Campus (IAUEC). Central Tehran Branch Islamic Azad University TehranIn 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.http://www.ijnc.ir/article_34771_0c15c89a42b98d4d92c86b4104add6ba.pdf
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Rahim Faraji Shahab Moeinian Leila Fathahiyan Maryam Godarzi Ashkan Nasrolah Kalantari
spellingShingle	Rahim Faraji Shahab Moeinian Leila Fathahiyan Maryam Godarzi Ashkan Nasrolah Kalantari A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures International Journal of New Chemistry
author_facet	Rahim Faraji Shahab Moeinian Leila Fathahiyan Maryam Godarzi Ashkan Nasrolah Kalantari
author_sort	Rahim Faraji
title	A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures
title_short	A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures
title_full	A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures
title_fullStr	A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures
title_full_unstemmed	A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures
title_sort	dft investigation on the reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in different temperatures
publisher	Iranian Chemical Science and Technologies Association
series	International Journal of New Chemistry
issn	2645-7237 2383-188X
publishDate	2019-04-01
description	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.
url	http://www.ijnc.ir/article_34771_0c15c89a42b98d4d92c86b4104add6ba.pdf
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A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures

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