The Electronic Properties and Reactivity of 4 (4-Substituted phenyl) -1,2,5- Selenadiazole Derivatives.
This study presents a theoretical investigation of 4-(4- substituted phenyl) -1,2,5- selenadiazole derivatives, focusing on the impact of para-substituents on their electronic properties and reactivity. Semi-empirical PM3 and density functional theory (DFT) methods (B3LYP/3- 21G) were employed for m...
| Publicado en: | Journal of Basrah Researches (Sciences) Vol. 50; no. 2; pp. 257 - 266 |
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| Autores principales: | , |
| Formato: | Artículo |
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Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR)
2024
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=182223024&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 182223024 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 18172695 GYGY jtl: Journal of Basrah Researches (Sciences) issn: 18172695 maglogo: N pubinfo: dt: 2024 vid: 50 iid: 2 pid: 25427 pub: Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) artinfo: ui: 182223024 10.56714/bjrs.50.2.22 ppf: 257 ppct: 9 formats: tig: atl: The Electronic Properties and Reactivity of 4 (4-Substituted phenyl) -1,2,5- Selenadiazole Derivatives. aug: au: Hameed, Ali Jameel Azad, Seta affil: Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq. Department of Pharmaceutical Chemistry, College of Pharmacy, University of Basrah, Basrah, Iraq. su: Proton affinity Chemical kinetics Molecular shapes Band gaps Materials science sug: subj: Proton affinity Chemical kinetics Molecular shapes Band gaps Materials science keyword: 1,2,5-Selenadiazole DFT theory Proton Affinity Reactivity Indices مؤشرات التفاعل نظرية DFT 1,2,5 - سيلينا ديازول، تقارب البروتون ab: This study presents a theoretical investigation of 4-(4- substituted phenyl) -1,2,5- selenadiazole derivatives, focusing on the impact of para-substituents on their electronic properties and reactivity. Semi-empirical PM3 and density functional theory (DFT) methods (B3LYP/3- 21G) were employed for molecular geometry optimization and electronic structure analysis. Key findings include significant substituent effects on HOMO-LUMO energy gaps, proton affinities, and reactivity indices. Electron-donating groups, particularly NMe2, notably enhanced molecular softness and reduced energy gaps, indicating increased chemical reactivity. Proton affinity calculations revealed systematic trends for electron-donating groups, while electron-withdrawing groups showed less consistent behavior. These insights provide a foundation for the potential application of these derivatives in catalysis, materials science, and drug development, highlighting the utility of computational methods in predicting structure-property relationships. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2024 holdings: @attributes: islocal: N |
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