Department of Physics, Faculty of Arts and Sciences, Fatih University, Istanbul, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 May;90:28-34. doi: 10.1016/j.saa.2012.01.009. Epub 2012 Jan 12.
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.
已经对 3-喹啉甲醛的结构和振动光谱（包括远红外区的 IR 和 Raman 光谱）进行了实验和理论研究。采用 Hartree-Fock（HF）和密度泛函理论（DFT）B3LYP 计算方法，在 6-311++G（d，p）基组上对 3-喹啉甲醛的 Rot 1 和 Rot 2 构象的结构和光谱性质进行了研究。B3LYP 频率比 HF 频率更接近实验频率，但 HF 和 B3LYP 的缩放频率几乎与实验频率完全一致。发现 Rot 1 构象比 Rot 2 构象更稳定。与实验频率相比，Rot 1 构象的缩放振动频率也略微优于 Rot 2 构象。这表明 3-喹啉甲醛在基态下具有 Rot 1 构象。
