V. Arjunan, T. Rani, C. Mythili
Mar 28, 2011
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Journal
European Journal of Chemistry
Abstract
N -(3-methylphenyl)-2,2-dichloroacetamide of the configuration X y C 6 H 5-y -NHCO-CHCl 2 (where, X = CH 3 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.