Synthesis, Characterization, and Quantum Chemical Calculations of 1-[3-Methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]- 2-{[4-(aryl/alkyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]- sulfanyl} ethanone Derivatives

English (OpenAlex)

Abstract 1-[3-Methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-{[4-benzyl(4-methylphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanones were synthesized by the condensation of 2-chloro-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethanone with 4-benzyl- and 4-(4-methylphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiols. The new compounds were characterized by FT-IR and 1H and 13C NMR spectra. The molecular geometry, vibrational frequencies, and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shifts of the title compounds in the ground state were calculated using the density functional method (B3LYP) with the 6–311G(d,p) basis set. The calculated results showed that the optimized geometry well reproduces the theoretical vibrational frequencies, and the calculated chemical shifts were in good agreement with the experimental values.