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 İbrahim OGUZ, Murat GENÇ

Pages : 568-577

Doi:10.17798/bitlisfen.1279575

View : 56 | Download : 38

Publication Date : 2023-06-27

Article Type : Research Paper

Abstract :The novel 2-insert ignore into journalissuearticles values(2-insert ignore into journalissuearticles values(1H-benzo[d][1,2,3]triazole-1-yl);acetyl);-N- phenylethyl hydrazinecarbothioamide insert ignore into journalissuearticles values(1); was synthesized by reaction of 2-insert ignore into journalissuearticles values(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-insert ignore into journalissuearticles values(insert ignore into journalissuearticles values(1H-benzo[d][1,2,3]triazole-1-yl);methyl);-4- phenylethyl -1H-1,2,4-triazole-5insert ignore into journalissuearticles values(4H);-thione insert ignore into journalissuearticles values(BPT);. Theoretical calculations of BPT have been studied. The 6-311G+ insert ignore into journalissuearticles values(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

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