J. S. Al‐Otaibi, Reem I. Al-Wabli
Feb 25, 2015
Citations
1
Influential Citations
36
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Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
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.