Fazal E, Panicker C Yohannan, Varghese Hema Tresa, Nagarajan S, Sudha B S, War Javeed Ahamad, Srivastava S K, Harikumar B, Anto P L
Department of Chemistry, Yuvaraja's College, Mysore, India.
Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jun 15;145:260-269. doi: 10.1016/j.saa.2015.01.089. Epub 2015 Feb 11.
FT-IR and FT-Raman spectra of 4-chlorophenyl quinoline-2-carboxylate were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally. Potential energy distribution was done using GAR2PED program. The geometrical parameters obtained theoretically are in agreement with the XRD data. NBO analysis, HOMO-LUMO, first hyperpolarizability and molecular electrostatic potential results are also reported. The calculated hyperpolarizability of the title compound is 77.53 times that of the standard NLO material urea and the title compound and its derivatives are attractive object for future studies of nonlinear optical properties. Molecular docking results suggest that the compound might exhibit inhibitory activity against GPb.
记录并分析了4-氯苯基喹啉-2-羧酸酯的傅里叶变换红外光谱（FT-IR）和傅里叶变换拉曼光谱（FT-Raman）。使用密度泛函理论（DFT）量子化学计算来计算振动波数。从波数计算中获得的数据用于指定通过实验获得的振动带。使用GAR2PED程序进行势能分布。理论上获得的几何参数与X射线衍射（XRD）数据一致。还报告了自然键轨道（NBO）分析、最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）、第一超极化率和分子静电势结果。标题化合物的计算超极化率是标准非线性光学材料尿素的77.53倍，并且标题化合物及其衍生物是未来非线性光学性质研究的有吸引力的对象。分子对接结果表明该化合物可能对糖蛋白b（GPb）表现出抑制活性。
