- Bitlis Eren Üniversitesi Fen Bilimleri Dergisi
- Vol: 12 Issue: 2
- Synthesis, Solvatochromic Analysis and Theoretical Studies of 3-((1H-benzo[d][1,2,3]triazole-1-yl)me...
Synthesis, Solvatochromic Analysis and Theoretical Studies of 3-((1H-benzo[d][1,2,3]triazole-1-yl)methyl)-4- phenylethyl -1H-1,2,4-triazole-5(4H)-thione
Authors : Zuhal Karagöz, Umut Ibrahim Oguz, Murat Genç
Pages : 568-577
Doi:10.17798/bitlisfen.1279575
View : 26 | Download : 34
Publication Date : 2023-06-27
Article Type : Research Article
Abstract :The novel 2-(2-(1H-benzo[d][1,2,3]triazole-1-yl)acetyl)-N- phenylethyl hydrazinecarbothioamide (1) was synthesized by reaction of 2-(1H-benzo[d][1,2,3]triazole-1-yl)acetohydrazide and 2-phenylethylisothiocyanate. The condensation of compound 1 in presence of sodium hydroxide gave 3-((1H-benzo[d][1,2,3]triazole-1-yl)methyl)-4- phenylethyl -1H-1,2,4-triazole-5(4H)-thione (BPT). Theoretical calculations of BPT have been studied. The 6-311G+ (d,p) basis set was used for the DFT computations. The calculated spectra matched up with what was observed; hence the findings were confirmed. The same theoretical calculation procedure was used to examine BPT\'s LUMO, HOMO, and other associated energy values. To find out whether solute-solvent interactions were peculiar to BPT, the Catalán–Kamlet–Taft solvent parameter was used. BPT also plays an important role in antibacterial action, as shown by docking studiesKeywords : Benzotriazole, DFT, Microwave irradiation, Docking