Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate
Abstract
The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of the vibrations was done using GAR2PED program.
The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper conjugative interaction and charge delocalization have been analyzed using NBO analysis.
The calculated geometrical parameters are in agreement with that of similar derivatives. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics.
The red shift of the NH stretching wave number in the IR spectrum with a strong intensity from the computed wave number indicates the weakening of the N-H bond resulting in proton transfer to the neighboring oxygen.