• NIR-FT Raman, FT-IR and surface-enhanced Raman scattering and DFT based theoretical studies on the adsorption behaviour of (S)-Phenylsuccinic acid on silver nanoparticles

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    • Keywords

       

      NIR-FT Raman; FT-IR SERS spectra; adsorption behaviour; (S)-Phenylsuccinic acid; DFT calculations.

    • Abstract

       

      Single crystals of (𝑆)-phenylsuccinic acid (SPSA) were grown by the slow evaporation technique and vibrational spectral analysis was carried out using near-IR Fourier transform Raman and Fourier transform IR spectroscopy. The density functional theoretical (DFT) computations were also performed at the B3LYP/6-311G(d, p) level to derive the equilibrium geometry, vibrational wavenumbers and intensities. Vibrational spectral investigation confirmed the formation of cyclic dimers in the crystal, with the carboxyl groups of each acid molecule being hydrogen bonded to those of the adjacent molecules. The Raman vibrational wavenumbers of the adsorption geometry of (S)-phenylsuccinic acid (SPSA) on a silver surface have been simulated using DFT-B3PW91 with lanl2dz basis set and it compared with the experimental spectrum. The large enhancement of in-plane bending and ring breathing modes in the surface-enhanced Raman scattering spectrum indicates that the molecule is adsorbed on the silver surface in an `at least vertical’ or slightly tilted orientation, with the ring perpendicular to the silver surface. The calculated vibrational spectra are in agreement with experimental values confirming the validity of the proposed adsorption configurations.

    • Author Affiliations

       

      D Sajan1 2 V Bena Jothy3 Thomas Kuruvilla1 I Hubert Joe2

      1. Department of Physics, Bishop Moore College, Mavelikara, Alappuzha 690 110
      2. Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695 015
      3. Department of Physics, Women’s Christian College, Nagercoil 629 001
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