Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1231987 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 7 Pages |
Combined experimental and theoretical studies have been performed on the structure and vibrational spectra (IR and Raman spectra including far region) of 3-quinolinecarboxaldehyde. Hartree–Fock (HF) and density functional theory (DFT) B3LYP calculations have been employed with the 6-311++G(d,p) basis set for investigating the structural and spectroscopic properties of the Rot 1 and Rot 2 conformers of 3-quinolinecarboxaldehyde. The B3LYP frequencies are closer to the experimental frequencies than the HF frequencies, but scaled frequencies of both HF and B3LYP agree almost perfectly with the experimental frequencies. The Rot 1 conformer has been found more stable than the Rot 2 conformer. The scaled vibrational frequencies of Rot 1 conformer also agree slightly better than those of the Rot 2 conformer compared with the experimental frequencies. These indicate that 3-quinolinecarboxaldehyde has Rot 1 conformation in its ground state.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Frequencies and geometries of Rot 1 and Rot 2 conformers of 3-quinolinecarboxaldehyde were calculated. ► The calculated HF and B3LYP results were compared with FT-IR, FT-FIR, and Raman data. ► The conformational analysis of 3-quinolinecarboxaldehyde were performed.