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

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.

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► SERS spectroscopy is used in conjunction with quantum chemical calculations in order to characterize the structure, electronic properties and vibrational spectra of the Eriochrome Black T (EBT) molecule and its complexes with Cu(II), Fe(III), Mn(II) and Pb(II).
► Molecular geometry optimization, molecular electrostatic potential (MEP) distribution and vibrational frequencies calculation were performed at B3LYP/6-31G(d) level of theory (DFT) 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.