Novel 1,3,4-thiadiazole compounds derived from 4- phenylbutyric acid: Synthesis, characterization and DFT studies

Öz

In this study; new 1,3,4-thiadiazole compounds were synthesized and their structural characterization were carried out by using FT-IR, ¹H-NMR, ¹³C-NMR spectroscopic methods, and elemental analysis. Furthermore, the absorption properties of the synthesized compounds were also studied with UV-Vis. spectrophotometer. In addition, molecular conformation, electronic properties and UV-vis analysis of synthesized 1,3,4-thiadiazole compounds were theoretically investigated by using density functional theory (DFT), and how F, Cl and methoxy isomers affected the molecular configuration was analyzed.

Anahtar Kelimeler

• 134-thiadiazole
• butyric acid
• absorption
• DFT

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

Öz

Bu çalışmada; literatürde daha önce sentezlenmemiş 1,3,4-tiyadiazol bileşikleri sentezlendi. Sentezlenen bu bileşiklerin FT-IR, ¹H-NMR, ¹³C-NMR spektroskopik yöntemleri ve elementel analiz kullanılarak yapı tayini gerçekleştirildi. Daha sonra UV-vis. spektrofotometre cihazı kullanılarak elde edilen bileşiklerin absorpsiyon özellikleri de incelendi. Ayrıca, yoğunluk fonksiyonel teorisi (DFT) kullanılarak, sentezlenen 1,3,4-tiyadiazol bileşiklerinin moleküler konformasyonu, elektronik konfigürasyonu ve UV-vis analizleri teorik olarak yapılmış, F, Cl ve metoksi izomerlerinin moleküler konfigürasyonu nasıl etkilediği analiz edildi.

Anahtar Kelimeler

• 134-thiadiazole
• butirik asit
• absorpsiyon
• DFT

Kaynakça

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