FT-IR, FT-Raman And UV Spectra and Ab-Initio HF and DFT Vibrational Study of 1-Propyl 4-Piperidone

The Fourier transform infrared spectra (FT-IR) and Fourier transform Raman spectra (FT Raman) of The 1-Propyl 4-Piperidone have been recorded in the regions 4000-400, 4000-100 cm -1 . The ultraviolet spectra (UV) spectra of the title molecule in the region 800-200 cm -1 . Utilizing the observed FT-IR and FT Raman spectra data, a complete vibrational assignments and analysis of the fundamental mode of the compound have been carried out. The optimum molecular geometry, vibrational frequencies, Infrared and Raman intensities have been calculated by Hartree-Fock (HF) with 6-311 ++G(d,p) basis set and Density functional theory (DFT) method at B3LYP level with 6-311++G(d,p) levels. The difference between the observed and scaled wave number values of most of the fundamental is very small. A detailed interpretation of the frequencies calculated at DFT levels matches well with the experimental values. Mulliken’s net charges have also been calculated. Molecular frontier orbitals and thermodynamic properties have been performed by Hartree-Fock (HF) and Density functional theoretical (DFT) method