8-羟基喹啉及其卤化汞（II）配合物的结构和振动光谱的HF和DFT研究。
HF and DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline and its mercury(II) halide complexes.
作者信息
Arici Kani, Yurdakul Murat, Yurdakul Senay
机构信息
Gazi Universitesi, Fen Edebiyat Fakültesi Fizik Bölümü 06500, Teknikokullar, Ankara, Turkey.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2005 Jan 1;61(1-2):37-43. doi: 10.1016/j.saa.2004.03.026.
The geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline (8-HOQ) were obtained by HF and density functional theory (DFT) with BLYP and B3LYP functionals and 6-31G(d) as the basis set. The optimized bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of 8-HOQ which is calculated by the HF and DFT methods, reproduces the vibrational wavenumbers and intensities with an accuracy, which allows reliable vibrational assignments. Complexes of the type Hg(8-HOQ)X(2) [where X = Cl , Br] have been studied in the 4000-200 cm(-1) region, and assignment of all the observed bands were made. The analysis of the infrared spectra indicates that there are some structure-spectra correlations.
采用HF方法以及以BLYP和B3LYP泛函、6-31G(d)为基组的密度泛函理论（DFT），获得了8-羟基喹啉（8-HOQ）振动带的几何结构、频率和强度。优化后的键长和键角与X射线数据吻合良好。通过HF和DFT方法计算得到的8-HOQ振动光谱，能够精确再现振动波数和强度，从而实现可靠的振动归属。对Hg(8-HOQ)X₂型配合物（其中X = Cl、Br）在4000 - 200 cm⁻¹区域进行了研究，并对所有观测到的谱带进行了归属。红外光谱分析表明存在一些结构-光谱相关性。
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