Surface-enhanced Raman scattering and DFT investigation of Eriochrome Black T metal chelating compound

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jun;79(1):226-31. doi: 10.1016/j.saa.2011.02.041. Epub 2011 Feb 23.

Abstract

The surface-enhanced Raman scattering (SERS) spectra of Eriochrome Black T (EBT) and its Cu(II), Fe(III), Mn(II) and Pb(II) complexes were recorded using a hydroxylamine reduced silver colloid. Molecular geometry optimization, molecular electrostatic potential (MEP) distribution and vibrational frequencies calculation were performed at B3LYP/6-31G(d) level of theory for the EBT molecule and its Cu(EBT), Fe(EBT) and Mn(EBT) metal complexes. Differentiation between EBT complexes of Cu(II), Fe(III), Mn(II) and Pb(II) is shown by the SERS spectral features of each complex.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Azo Compounds / chemistry*
  • Chelating Agents / chemistry*
  • Metals / chemistry*
  • Models, Molecular*
  • Molecular Conformation
  • Quantum Theory*
  • Spectroscopy, Fourier Transform Infrared
  • Spectrum Analysis, Raman / methods*
  • Static Electricity
  • Surface Properties
  • Vibration

Substances

  • Azo Compounds
  • Chelating Agents
  • Metals
  • Eriochrome Black T