Kumru M, Küçük V, Kocademir M, Alfanda H M, Altun A, Sarı L
Department of Physics, Faculty of Arts and Sciences, Fatih University, 34500 Istanbul, Turkey.
Department of Physics, Faculty of Arts and Sciences, Fatih University, 34500 Istanbul, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 5;134:81-9. doi: 10.1016/j.saa.2014.06.094. Epub 2014 Jun 25.
Spectroscopic properties of quinoline-7-carboxaldehyde (Q7C) have been studied in detail both experimentally and theoretically. The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)), dispersive-Raman (3500-50 cm(-1)), and UV-Vis (200-400 nm) spectra of Q7C were recorded at room temperature (25 °C). Geometry parameters, potential energy surface about CCH(O) bond, harmonic vibrational frequencies, IR and Raman intensities, UV-Vis spectrum, and thermodynamic characteristics (at 298.15K) of Q7C were computed at Hartree-Fock (HF) and density functional B3LYP levels employing the 6-311++G(d,p) basis set. Frontier molecular orbitals, molecular electrostatic potential, and Mulliken charge analyses of Q7C have also been performed. Q7C has two stable conformers that are energetically very close to each other with slight preference to the conformer that has oxygen atom of the aldehyde away from the nitrogen atom of the quinoline.
已通过实验和理论详细研究了喹啉 - 7 - 甲醛（Q7C）的光谱性质。在室温（25°C）下记录了Q7C的傅里叶变换红外光谱（FT - IR，4000 - 50 cm⁻¹）、傅里叶变换拉曼光谱（FT - Raman，4000 - 50 cm⁻¹）、色散拉曼光谱（3500 - 50 cm⁻¹）和紫外可见光谱（200 - 400 nm）。使用6 - 311++G(d,p)基组在哈特里 - 福克（HF）和密度泛函B3LYP水平上计算了Q7C的几何参数、关于CCH(O)键的势能面、谐振动频率、红外和拉曼强度、紫外可见光谱以及热力学特性（在298.15K）。还对Q7C进行了前沿分子轨道、分子静电势和穆利肯电荷分析。Q7C有两个稳定构象异构体，它们在能量上非常接近，略微倾向于醛基氧原子远离喹啉氮原子的构象异构体。
