title: Surface-enhanced Raman scattering and DFT investigation of Eriochrome Black T metal chelating compound.
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.
authors.affiliation: Faculty of Physics, Babeş-Bolyai University, Cluj-Napoca, Romania. laszlo.szabo@phys.ubbcluj.ro
authors.forename: László
authors.initials: L
authors.lastname: Szabó
authors.forename: Krisztian
authors.initials: K
authors.lastname: Herman
authors.forename: Nicolae
authors.initials: N
authors.lastname: Leopold
authors.forename: Claudia
authors.initials: C
authors.lastname: Buzumurgă
authors.forename: Vasile
authors.initials: V
authors.lastname: Chiş
mesh_terms: D001391:Azo Compounds / Q000737:chemistry*; D002614:Chelating Agents / Q000737:chemistry*; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman / Q000379:methods*; D055672:Static Electricity; D013499:Surface Properties; D014732:Vibration
chemical_list: D001391:Azo Compounds; D002614:Chelating Agents; D008670:Metals; C014527:Eriochrome Black T