Synthesis, FT-IR, FT-Raman and quantum chemical investigations of N-(3-methylphenyl)-2,2-dichloroacetamide

Abstract

N-(3-methylphenyl)-2,2-dichloroacetamide of the configuration X_yC₆H_5-y-NHCO-CHCl₂ (where, X = CH₃ and y =1) was synthesized and an extensive spectroscopic investigations have been carried out by recording the Fourier transform infrared (FT-IR) and FT-Raman spectra in an effort to provide the complete analysis of the fundamental modes of the compound. The ab initio and DFT studies were carried out with 6-311++G(d,p) and 6-31G(d,p) basis set to determine the structural, thermodynamical and vibrational characteristics of the compound. The steric influence of methyl group on the characteristic frequencies of amide (-CONH-) group has been analysed.