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

• The FT-IR and FT-Raman of 3-ethoxymethyl-1,4-dihydroquinolin-4-one was reported.
• Vibrational frequencies have been calculated by using HF and DFT methods.
• The vibrational frequencies were calculated by Gaussian 03 package program.
• Observed and simulated vibrational spectra are in good agreement with each other.

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.

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