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)

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• 作者：L&aacute ; szló ; Szabó ; ^a ; ^b ; Krisztian Herman^a ; Nicoleta E. Mircescu^a ; Alexandra F膬l膬ma艧^a ; Loredana F. Leopold^c ; Nicolae Leopold^a ; Claudia Buzumurg膬^b ; Vasile Chi艧^a ; ^{vasile.chis@phys.ubbcluj.ro}
• 关键词：1-(2-Pyridylazo)-2-naphthol (PAN) ; PAN-metal complexes ; FTIR ; FT-Raman ; SERS
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：July, 2012
• 卷：93
• 期：Complete
• 页码：266-273
• 文件大小：1177 K

摘要

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.