FT-IR, FT-Raman spectra and Ab Initio HF, DFT vibrational analysis of P-methyl acetanilide

Abstract

In this work, a combined experimental and theoretical study on molecular and vibrational structure of PMA was reported. The FT-IR and FT-Raman spectra of PMA are recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities, Raman scattering activities, depolarization ratios and reduced masses are calculated by HF and density functional B3LYP method with the 6-31G(d,p) and 6-311G(d,p) basis sets. The scaled theoretical wavenumbers showed a good agreement with our experimental values. The thermodynamic functions of PMA are also performed at HF and density functional B3LYP method with the 6-31G(d,p) and 6-311G(d,p) basis sets. A detailed interpretation of FT-IR and FT-Raman spectra of PMA are reported. The theoretical spectrograms for FTIR and FT-Raman spectra of PMA molecule have been constructed. © 2009, INSInet Publication.