V Bena Jothy
Articles written in Journal of Chemical Sciences
Volume 122 Issue 4 July 2010 pp 511-519 Full Papers
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.
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