title: 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.
authors.affiliation: Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh 11951, Saudi Arabia.
authors.forename: Jamelah S
authors.initials: JS
authors.lastname: Al-Otaibi
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia. Electronic address: ralwabli@ksu.edu.sa.
authors.forename: Reem I
authors.initials: RI
authors.lastname: Al-Wabli
mesh_terms: D008745:Methylation; D008958:Models, Molecular; D011789:Quantum Theory; D011804:Quinolines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: C544515:1,4-dihydroquinoline; D011804:Quinolines
keywords: 3-Ethoxymethyl-1,4-dihydroquinolin-4-one; Ab initio; DFT; FT-IR; FT-Raman