The synthesis of 5- picrylamino-1, 2, 3, 4-tetrazole (PAT) from the reaction of 5-amino-1, 2, 3, 4-tetrazole with picryl chloride in different temperature conditions, the DFT method
Journal Title: International Journal of new Chemistry - Year 2018, Vol 5, Issue 2
Abstract
In this article, synthesis of the explosive synthesis of 5- picrylamino-1, 2, 3, 4-tetrazole (PAT) from the reaction of 5-amino-1, 2, 3, 4-tetrazole with picryl chloride 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
Neda Hajizadeh; Azade Saadat
Keywords
Related Articles
- EP ID EP46203
- DOI -
- Views 239
- Downloads 0
Theoretical insight of substituent effect in para substituted Fe(CO)4–pyridine complexes
Abstract: Systematic studies on the substituent effect in para substituted Fe(CO)4–pyridine complexes have been studied on the basis of DFT quantum-chemical calculations. The following substituents were taken into consid...
Investigation of Fullerene effect on reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with NMR parameters
In this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chem...
The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study
In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (TEX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the mater...
Density Functional Theory Study of the Behavior of Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers for 5-Fluorouracil Anticancer Drug in Water
In this work, the electronic properties of BP and CSi Nano cones have been investigated by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G (d,p) level of DFT theory for study of for interac...
Characterization and DFT studies of cis, trans and vinyl derivatives of 1,4-butadiene using C20 in different temperatures
In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C20 in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized g...