Synthesis, structural, vibrational and quantum chemical investigations of N-(2-methylphenyl)-2,2-dichloroacetamide and N-(4-methylphenyl)-2,2-dichloroacetamide

N-(2-Methylphenyl)-2,2-dichloroacetamide (2MPA) and N-(4-methylphenyl)-2,2-dichloroacetamide (4MPA) of the configuration XyC6H5−y-NHCO-CHCl2 (where, X = CH3 and y = 1) were synthesised and an extensive spectroscopic investigations have been carried out by recording the Fourier transform infrared (FTIR) and FT-Raman spectra and subjecting them to normal co-ordinate analysis, in an effort to provide mixing of the fundamental modes with the help of potential energy distribution (PED). The ab initio and DFT studies were carried out with 6-311++G(d,p) basis set to determine the structural, thermodynamical and vibrational characteristics of the compounds and also to understand the steric influence of methyl group on the characteristic frequencies of amide (-CONH-) group.