Theoretical and experimental studies on the vibrational spectra of 3-quinolinecarboxaldehyde

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• 作者：M. Kumru ; ^{mkumru@fatih.edu.tr} ; V. Kü ; &ccedil ; ü ; k ; T. Bardak&ccedil ; ?
• 关键词：3-Quinolinecarboxaldehyde ; FT-IR ; FT-FIR ; FT-Raman and dispersive Raman spectra ; Normal modes ; HF ; DFT
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 出版时间：May, 2012
• 年：2012
• 卷：90
• 期：Complete
• 页码：28-34
• 全文大小：846 K

文摘

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.