The thermodynamic parameters derived material [1,5-b] tetrazolo [1,2,4] Terry inflorescences (TTA) with boron nitride nano- cages in different conditions of temperature , density functional theory method.
Journal Title: International Journal of new Chemistry - Year 2015, Vol 2, Issue 4
Abstract
In this study the reaction of the derivative , material [1,5-b] tetrazolo [1,2,4] Terry inflorescences (TTA) with boron nitride nano- cages in different conditions of temperature , density functional theory methods were studied . For this purpose, the material on both sides were geometrically optimized reaction , then the calculation of the thermodynamic parameters were performed on all of them . The values of ΔH, ΔG, ΔS the reaction at different temperatures for different products together, these parameters in the raw material is obtained . And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated .
Authors and Affiliations
Leila Shemshaki; Roya Ahmadi
Keywords
Related Articles
- EP ID EP46148
- DOI -
- Views 215
- Downloads 0
A theoretical study about Substituted effect in current ring and aromaticity with NICS index in nano carrier Xylometazoline drug
Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecu...
Biofertilizer production from gas refinery wastewater
In this study the wastewater treatment of a gas refinery was investigated by using an aerobic trickle bed filter bioreactor. Using a methanothrophic bacterium was the only difference of this experiment from the common ae...
Evaluation of the Effect of Changes in Halogenated Compounds on NICS of Promethazine
In this research at the first Promethazine drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Promethazine is not used as an...
A Thermodynamic Study on Nano-graphene Interaction with the Amino acid Phenylalanine in Acidic and Alkaline conditions at different temperatures
The project is comparing two types of calculation derived graphene. Which one of these carbon graphene linked to the phenylalanine amino acid from the acidic site (-COOH) and another from the base site (-NH2). For this p...
ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY
Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption ene...