Theoretical Studies on Electrophilic Aromatic Substitution Reaction for 8-Hydroxyquinoline
| العنوان: | Theoretical Studies on Electrophilic Aromatic Substitution Reaction for 8-Hydroxyquinoline |
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| المؤلفون: | Ghadah H. Alwan, Hasan R. Obayes, Shaymaa H. Khazaal, Ahmed A. Al-Amiery, Ali H. Al-Hamadani, Khalida Al.Azawi, Abdulnasser M. Al-Gebori |
| المصدر: | Oriental Journal of Chemistry. 32:253-260 |
| بيانات النشر: | Oriental Scientific Publishing Company, 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | chemistry.chemical_classification, Chemistry, Band gap, Supramolecular chemistry, 02 engineering and technology, General Chemistry, Electrophilic aromatic substitution, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Biochemistry, 0104 chemical sciences, Coordination complex, Structural stability, Drug Discovery, Theoretical chemistry, Environmental Chemistry, Physical chemistry, Molecule, Density functional theory, 0210 nano-technology |
| الوصف: | 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. |
| تدمد: | 2231-5039 0970-020X |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::081dd469c911d26a696a91ac82d74fa2 https://doi.org/10.13005/ojc/320127 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi...........081dd469c911d26a696a91ac82d74fa2 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 22315039 0970020X |
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