SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS

Authors : Mahmut GÜR, Nesrin ŞENER

Pages : 939-950

Doi:10.18038/aubtda.310899

View : 10 | Download : 8

Publication Date : 2017-12-31

Article Type : Research Paper

Abstract :Some novel 1,3,4-thiadiazole compounds derived from α-methyl cinnamic acid was synthesized, in this study. The structures of these compounds were elucidated by using FT-IR, 1 H-NMR and 13 C-NMR spectroscopic methods. Then, the absorption characteristics of the compounds were also examined by using the UV-Vis spectrophotometer. In addition, the geometrical and electronic properties as well as UV-Vis analyzes of the compounds were theoretically done by using the density functional theory (DFT). The electronic configurations of the compounds substituted F, Cl and methoxy   have been investigated and how to effect chemical reactivity parameters to this configuration have been analyzed by using frontier molecular orbital (FMO) energies. Theoretical calculations were compared and interpreted with experimental results.
Keywords : α methyl cinnamic acid, computational chemistry, 1, 3, 4 thiadiazoles, DFT