Theoretical Studies on Electrophilic Aromatic Substitution Reaction for 8-Hydroxyquinoline

Abstract

Theoretical investigations of organic molecules for the objective of their structural stability are the most important techniques in this regards. Recently calculations and simulation reactions utilizing theoretical studies become attractive conventional method for the researchers. Density function theory (DFT) method was used to study the reaction of 8-hydroxyquinoline with 4-ethoxycarbonyl-benzene diazonium chloride as electrophilic aromatic substitution reaction. To study any reaction there are two explanations: first explanation depends on the reactant molecules and second explanation depends on the stability of the product molecules. Determine the stability of the molecule by comparing the energies (total energy, energy level of (HOMO), and energy gap), we have three stable molecules, are: HQ-7-YBAEE (II) for the total energy, HQ-6-YBAEE (II) for the energy level of (HOMO) and HQ-2-YBAEE (II) for the energy gap. The molecule HQ-4-YBAEE (II) is always at least stability in all data.

Photo Catalytic Degradation of Methylene Blue by Using CuO Nanoparticles

“…Has made tremendous efforts to get new types of nanostructures or good nanostructures homogeneous material is copper oxide [9]. Concerning to a continuance published articles [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27], we focus on addresses CuO nano particle syntheses for use as a catalyst in the photo catalytic degradation. The fundamental points of interest of utilizing CuO nanoparticles as the impetus for this esterification are to abbreviate the response time.…”

Corrosion Inhibition of Mild Steel in Hydrochloric Acid Solution by an Isatin-aniline Compound

“…The planarity (p) and lines pairs of electrons presents on N, O and S atoms are the important structural features that's controls the adsorption of these molecules onto the surface of the metal. The importance of this work lies in attesting the already established results on the corrosions inhibitions effects of various Schiff's bases on mild steel in acidic solutions [14][15][16]. The presents investigation aiming to study the corrosion inhibition impact of ethyl 4-amino-N-(3isatinyl)benzoate (AIB) and its protective performance for mild steel in acidic solution by using of weight loss method, scanning electron microscopy technique, Moreover the and quantum chemical calculation was also studied, to understand the mechanism of inhibition.…”

“…The Inhibitors have been appended to cooling system, refinery unit, chemicals and/or oil and/or gas unit, boilers and so on. An excellent corrosion inhibitor may have heteroatoms in their chemical structures such as O, N, and S in addition to double and/or triple bonds through adsorption on the mils steel surface [2][3][4][5]. Numerous organic molecules nitrogen, oxygen and/or sulfur heterocyclic molecules are quite published as corrosion inhibitors of mild steel in acidic bath [6][7][8][9].…”

Preparation, Full Characterization and Theoretical Studies for New Herniarin derivatives

“…The hypothetical studies [8][9][10] for new herniarin uncovered that the nuclear charges have been influenced by the ring's vicinity substituent. Molecular geometries of the all molecules were fully optimized by DFT (density functional theory) B3LYP method [11] utilizing 3-21G basis set [12] by ChemBioOffice 2010 software used for all geometry optimizations is appeared in Figure 1, where the ascertained nuclear charge for the novel herniarin is likewise shown, Table 1 [13]. The form plots of the boondocks orbitals for the ground condition of new herniarins were appeared in Figure 2, including HOMO and LUMO [14].…”