Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9757085 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 7 Pages |
Abstract
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)X2 [where X=Cl, Br] have been studied in the 4000-200Â cmâ1 region, and assignment of all the observed bands were made. The analysis of the infrared spectra indicates that there are some structure-spectra correlations.
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Analytical Chemistry
Authors
Kani Arıcı, Murat Yurdakul, Åenay Yurdakul,