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

Year 2023, Volume: 12 Issue: 2, 568 - 577, 27.06.2023

Zuhal Karagöz , Umut İbrahim Oguz , Murat Genç

https://doi.org/10.17798/bitlisfen.1279575

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 studies

Keywords

Benzotriazole, DFT, Microwave irradiation, Docking

Supporting Institution

The Adiyaman University Research Foundation (FEFYL/2012-0006) generously funded this research project, and we are grateful for their assistance.

Project Number

FEFYL/2012-0006

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