Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2011-06-01

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

László Szabó, Krisztian Herman, Nicolae Leopold, Claudia Buzumurgă, Vasile Chiş

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 79(1) , 226-31, (2011)

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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.Copyright © 2011 Elsevier B.V. All rights reserved.