A Thermodynamic Study on Nano-graphene Interaction with the Amino acid Phenylalanine in Acidic and Alkaline conditions at different temperatures
Journal Title: International Journal of new Chemistry - Year 2018, Vol 5, Issue 4
Abstract
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 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 are obtained, and finally, the best temperature for the synthesis of derivations of phenylalanine - Graphene according to the obtained thermodynamic parameters were evaluated.
Authors and Affiliations
Mahnaz Sadat Zolfaghari
Keywords
Related Articles
- EP ID EP46213
- DOI https://dx.doi.org/10.22034/ijnc.2018.34425
- Views 264
- Downloads 0
Evaluating the Thermodynamic Parameters the Derivative [b-5,1] tetrazolo [4,2,1] teriazine (TTA) with Boron nitride nano-cage in Different Temperature Conditions by DFT Method
In thisresearch, the formed reaction derivative of matter [b-5,1] Tetrazolo [4,2,1] Teriazine (TTA) with boron nitride cage Nano-structure was studied in different temperature conditions by DFT method. For this purpose,...
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...
Investigating the Effect of Fullerene on the Basicity of Paraphenylenediamine by using the Quantum Chemistry Methods
In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-b...
Pyrrole detection by BeO nanotube: DFT studies
Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C4H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption ene...
Computational Investigation of the Effect of Changes in Halogenated on Factors in Nano-Carriers of 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride and C60
In this study, the drug combination of 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride or Procychelidine was applied on fullerene and its dual halogen derivatives were optimized in the position of carbo...