HF and DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline and its mercury(II) halide complexes


Arici K., Yurdakul M., Yurdakul Ş.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.61, pp.37-43, 2005 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 61
  • Publication Date: 2005
  • Doi Number: 10.1016/j.saa.2004.03.026
  • Title of Journal : SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Page Numbers: pp.37-43

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. (C) 2004 Elsevier B.V. All rights reserved.