Solvents Effect on 4-Phenyl-5-(2-Thienyl)-2,4-Dihydro-3H-1,2,4-Triazol-3-Thion Molecule: Experimental And Theoretical Study

Authors : Mmürşit TEMÜZ, Pelin KOPARIR, Mehmet YILDIRIM

Pages : 57-64

Doi:10.54565/jphcfum.1285639

View : 30 | Download : 30

Publication Date : 2023-06-21

Article Type : Research Paper

Abstract :In this study 4-phenyl-5-insert ignore into journalissuearticles values(2-thienyl);-2, 4-dihydro-3H-1,2,4-triazol-3-thion was synthesized using experimental method and later characterized using spectroscopic methods. The titled molecule is then designed, optimized and charaterized with theoretical first principle method. The result compared and the titled molecule is solvated with polar and non-polar solvent to see the effect of their interaction and changes that occurs in the spectroscopic results.
Keywords : DFT, Homo, Lumo, Hatree Fock, Optimization, Solvents Effect