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 X(y)C(6)H(5-y)-NHCO-CHCl(2) (where, X=CH(3) 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.
Arjunan
V
V
Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry - 605 008, India. varjunftir@yahoo.com
Ravindran
P
P
Subhalakshmi
K
K
Mohan
S
S
D000081:Acetamides / Q000138:chemical synthesis / Q000737:chemistry*; D003998:Dicarboxylic Acids; D015394:Molecular Structure; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
C514880:2-methylenepentanedioic acid; D000081:Acetamides; D003998:Dicarboxylic Acids; C547285:N-(4-methylphenyl)-2,2-dichloroacetamide