HOMO-LUMO, ESP, NBO, and Lipophilic Character Analyses of Flutriafol and Its Trifluorinated Analogue

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dc.contributor.authorSerin, Sümeyya
dc.date.accessioned2024-08-04T19:53:27Z
dc.date.available2024-08-04T19:53:27Z
dc.date.issued2023
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThis current study focuses on the exploration of the impacts of OH/F isosteric replacement using computational chemistry methods. To this end, Density Functional Theory (DFT) calculations at B3LYP/6-311++G (d, p) level of theory were carried out on flutriafol, a broad-spectrum fungicide, and its trifluorinated analogue. The reflections of OH/F isosteric replacement on frontier molecular orbital energies, reactivity behaviors, electrostatic surface properties, and intramolecular interactions were investigated. Also, one of the important consequences of isosteric and bioisosteric replacements is the modification in lipophilic character, which is a remarkable parameter in many respects. Therefore, lipophilic character evaluations were performed for mentioned molecules using SwissADME and Molinspiration software.en_US
dc.identifier.doi10.54370/ordubtd.1210285
dc.identifier.endpage36en_US
dc.identifier.issn2146-6440
dc.identifier.issn2146-6459
dc.identifier.issue1en_US
dc.identifier.startpage24en_US
dc.identifier.trdizinid1184324en_US
dc.identifier.urihttps://doi.org/10.54370/ordubtd.1210285
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/1184324
dc.identifier.urihttps://hdl.handle.net/11616/89801
dc.identifier.volume13en_US
dc.indekslendigikaynakTR-Dizinen_US
dc.language.isoenen_US
dc.relation.ispartofOrdu Üniversitesi Bilim ve Teknoloji Dergisien_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleHOMO-LUMO, ESP, NBO, and Lipophilic Character Analyses of Flutriafol and Its Trifluorinated Analogueen_US
dc.typeArticleen_US

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