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

1-[3-Methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-{[4-benzyl(4-methylphenyl)-5-(thiophen-2-yl)-4 H -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)-4 H -1,2,4-triazole-3-thiols. The new compounds were characterized by FT-IR and 1 H and 13 C NMR spectra. The molecular geometry, vibrational frequencies, and gauge-independent atomic orbital (GIAO) 1 H and 13 C 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.