2023
DOI: 10.54370/ordubtd.1210285
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Flutriafol ve Triflorlanmış Analoğunun HOMO-LUMO, ESP, NBO ve Lipofilik Karakter Analizleri

Abstract: This 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. A… Show more

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