Normal coordinate analysis and vibrational spectroscopy (FT-IR and FT-Raman) studies of 5-methyl-N-[4-(trifluoromethyl) phenyl]-isoxazole-4-carboxamide using density functional method

A complete structural analysis of 5MN4TPI4C has been performed based on SQM force field obtained by DFT calculations at B3LYP/6-311G(d,p) level. Detailed Interpretation of the normal modes has been made on the basis of PED calculations. To predict the reactive sites for electrophilic and nucleophilic attack for the 5MN4TPI4C molecule, the MEP at the B3LYP/6-311G(d.p) optimized geometry was calculated. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. The sum of alpha plus beta electron DOS diagram of 5MN4TPI4C.