Vibrational spectroscopic investigation (FT-IR and FT-Raman) using ab initio (HF) and DFT (B3LYP) calculations of 3-ethoxymethyl-1,4-dihydroquinolin- 4-one

Abstract

The FT-IR and FT-Raman spectra of 3-ethoxymethyl-1,4-dihydroquinolin-4-one were recorded in the solid phase. The molecular geometry, harmonic vibrational frequencies, infrared intensities, Raman scattering activities, depolarization ratios and reduced masses were calculated by using the Hartree-Fock (HF) and density function theory (DFT/B3LYP) methods with the 6-311++G (d, p) basis set. The calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the observed spectra. A detailed interpretation of the infrared and Raman spectra of 3-ethoxymethyl-1,4-dihydroquinolin-4-one is reported. The theoretical spectrograms for FT-IR and FT-Raman spectra of the title compound have been constructed. © 2014 Published by Elsevier B.V.