title: SERS and DFT investigation of 1-(2-pyridylazo)-2-naphthol and its metal complexes with Al(III), Mn(II), Fe(III), Cu(II), Zn(II) and Pb(II).
abstract: The development of surface-enhanced Raman scattering (SERS) as a prospective analytical methodology for detection of metal ions was shown in recent years by several studies on metal complexes. In this work, 1-(2-pyridylazo)-2-naphthol (PAN) and its Al(III), Mn(II), Fe(III), Cu(II), Zn(II) and Pb(II) complexes were studied by FTIR, FT-Raman and surface enhanced Raman spectroscopies. Molecular geometry optimization, molecular electrostatic potential (MEP) distribution and vibrational frequencies calculations were performed using the hybrid B3LYP exchange-correlation functional for the PAN molecule and its bidentate complexes. The calculated MEP distributions indicated the atoms with highest electronegativity, the adsorption to the silver surface occurring through these atoms. Based on experimental and theoretical data we were able to identify unique and representative features, useful for the identification of each PAN-metal complex.
authors.affiliation: Faculty of Physics, Babeş-Bolyai University, Kogălniceanu 1, 400084 Cluj-Napoca, Romania.
authors.forename: László
authors.initials: L
authors.lastname: Szabó
authors.forename: Krisztian
authors.initials: K
authors.lastname: Herman
authors.forename: Nicoleta E
authors.initials: NE
authors.lastname: Mircescu
authors.forename: Alexandra
authors.initials: A
authors.lastname: Fălămaş
authors.forename: Loredana F
authors.initials: LF
authors.lastname: Leopold
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: D056831:Coordination Complexes / Q000737:chemistry*; D008670:Metals / Q000737:chemistry; D008958:Models, Molecular; D009284:Naphthols / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D056831:Coordination Complexes; D008670:Metals; D009284:Naphthols; C041728:1-(2-pyridylazo)-2-naphthol