Flutriafol ve Triflorlanmış Analoğunun HOMO-LUMO, ESP, NBO ve Lipofilik Karakter Analizleri

This current study focuses on the exploration of impacts OH/F isosteric replacement using computational chemistry methods. To this end, Density Functional Theory (DFT) calculations at B3LYP/6-311++G (d, p) level theory were carried out flutriafol, a broad-spectrum fungicide, and its trifluorinated analogue. The reflections frontier molecular orbital energies, reactivity behaviors, electrostatic surface properties, intramolecular interactions investigated. Also, one important consequences bioisosteric replacements is modification in lipophilic character, which remarkable parameter many respects. Therefore, character evaluations performed for mentioned molecules SwissADME Molinspiration software.