HOMO-LUMO, ESP, NBO, and Lipophilic Character Analyses of Flutriafol and Its Trifluorinated Analogue
Küçük Resim Yok
Tarih
2023
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Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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. 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.
Açıklama
Anahtar Kelimeler
Kaynak
Ordu Üniversitesi Bilim ve Teknoloji Dergisi
WoS Q Değeri
Scopus Q Değeri
Cilt
13
Sayı
1
