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Yeni 4-fenilbütirik asit türevi 1,3,4-tiyadiazol bileşikleri: Sentezi, karakterizasyonu ve DFT çalışmaları

Bu calismada; literaturde daha once sentezlenmemis 1,3,4-tiyadiazol bilesikleri sentezlendi. Sentezlenen bu bilesiklerin FT-IR, 1 H-NMR, 13 C-NMR spektroskopik yontemleri ve elementel analiz kullanilarak yapi tayini gerceklestirildi. Daha sonra UV-vis. spektrofotometre cihazi kullanilarak elde edilen bilesiklerin absorpsiyon ozellikleri de incelendi. Ayrica, yogunluk fonksiyonel teorisi (DFT) kullanilarak, sentezlenen 1,3,4-tiyadiazol bilesiklerinin molekuler konformasyonu, elektronik konfigurasyonu ve UV-vis analizleri teorik olarak yapilmis, F, Cl ve metoksi izomerlerinin molekuler konfigurasyonu nasil etkiledigi analiz edildi.

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

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 methoxyxa0xa0 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.