Spectroscopic Analysis and Charge Transfer Interaction Studies of N-(4-Chlorophenyl)-2,2-Diphenylacetamide

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The Density functional theory (DFT) and vibrational analysis of n-(4-chlorophenyl)-2,2-diphenylacetamide herbicide has been carried out using FT-IR spectroscopic technique and compared with computational technique . The FT-IR spectra have been recorded in the region 400–4000 cm−1.. The geometry has been optimized at B3LYP level of theories with 6-311G(d,p) basis set using Gaussian ’09 program package. The NBO analysis showed the intramolecular N-H…O and C-H…O hydrogen bonds in the crystal structure of n-(4-chlorophenyl)-2,2-diphenylacetamide. The calculated geometrical parameters also show a very strong hydrogen bond. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated.

Keywords:DFT, FT-IR, Herbicide, HOMO-LUMO,NBO


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