Sakarya University, Faculty of Arts and Sciences, Physics Department, Sakarya, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1425-9. doi: 10.1016/j.saa.2011.04.080. Epub 2011 May 12.
Quantum chemical calculations of geometrical structure and vibrational wavenumbers of 8-hydroxyquinolinium picrate (8-HQP) were carried out by ab initio HF and density functional (DFT/B3LYP) method with 6-31++G(dp) basis set. The calculated geometric parameters of 8-HQP are presented. A detailed interpretation of the infrared spectra of 8-hydroxyquinolinium picrate (8-HQP) are also reported. Theoretical molecular frontier orbital energies of the title compound have been calculated using the method mentioned above in order to understand this phenomenon in the context of molecular orbital picture. The molecular HOMOs and LUMOs generated via HF and B3LYP method have been outlined.
采用 HF 和密度泛函（DFT/B3LYP）方法，在 6-31++G(dp)基组上对 8-羟基喹啉钌酸盐（8-HQP）的几何结构和振动波数进行了量子化学计算。给出了 8-HQP 的计算几何参数。还报道了 8-羟基喹啉钌酸盐（8-HQP）的红外光谱的详细解释。采用上述方法计算了标题化合物的前沿分子轨道能，以便从分子轨道的角度理解这一现象。通过 HF 和 B3LYP 方法生成的分子 HOMOs 和 LUMOs 已被概述。
