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

Jamelah S. Al-Otaibi, Reem I. Al-Wabli

Research output: Contribution to journalArticleResearchpeer-review

25 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)7-15
Number of pages9
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume137
DOIs
Publication statusPublished - 25 Feb 2015

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Discrete Fourier transforms
Raman scattering
Raman spectra
Infrared radiation
infrared spectra
spectrograms
Depolarization
Vibrational spectra
depolarization
Probability density function
solid phases
1,4-dihydroquinoline
harmonics
Geometry
geometry

Keywords

  • 3-Ethoxymethyl-1,4-dihydroquinolin-4-one
  • Ab initio
  • DFT
  • FT-IR
  • FT-Raman

Cite this

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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.",
keywords = "3-Ethoxymethyl-1,4-dihydroquinolin-4-one, Ab initio, DFT, FT-IR, FT-Raman",
author = "Al-Otaibi, {Jamelah S.} and Al-Wabli, {Reem I.}",
year = "2015",
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T1 - Vibrational spectroscopic investigation (FT-IR and FT-Raman) using ab initio (HF) and DFT (B3LYP) calculations of 3-ethoxymethyl-1,4-dihydroquinolin- 4-one

AU - Al-Otaibi, Jamelah S.

AU - Al-Wabli, Reem I.

PY - 2015/2/25

Y1 - 2015/2/25

N2 - 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.

AB - 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.

KW - 3-Ethoxymethyl-1,4-dihydroquinolin-4-one

KW - Ab initio

KW - DFT

KW - FT-IR

KW - FT-Raman

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JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

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