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

Yıl 2018, Cilt: 20 Sayı: 1, 145 - 155, 17.07.2018

Nesrin Şener , Mahmut Gür

https://doi.org/10.25092/baunfbed.343149

Cited By: 1

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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