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

Authors : Sümeyya SERİN

Pages : 24-36

Doi:10.54370/ordubtd.1210285

View : 31 | Download : 35

Publication Date : 2023-06-30

Article Type : Research Paper

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 insert ignore into journalissuearticles values(DFT); calculations at B3LYP/6-311++G insert ignore into journalissuearticles values(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.
Keywords : YFT, flutriafol, izosterizm, lipofilisite