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

Add time:07/11/2019    Source:sciencedirect.com

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.

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