title: HF and DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline and its mercury(II) halide complexes.
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)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.
authors.affiliation: Gazi Universitesi, Fen Edebiyat Fakültesi Fizik Bölümü 06500, Teknikokullar, Ankara, Turkey.
authors.forename: Kani
authors.initials: K
authors.lastname: Arici
authors.forename: Murat
authors.initials: M
authors.lastname: Yurdakul
authors.forename: Senay
authors.initials: S
authors.lastname: Yurdakul
mesh_terms: D008628:Mercury / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009941:Organomercury Compounds / Q000737:chemistry*; D015125:Oxyquinoline / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D014732:Vibration
chemical_list: D009941:Organomercury Compounds; D015125:Oxyquinoline; D008628:Mercury