Vibrational spectroscopic studies (FT-IR, FT-Raman, SERS) and quantum chemical calculations on cyclobenzaprinium salicylate

• IR, Raman and SERS spectra were reported.
• The wavenumbers are calculated theoretically using Gaussian09 software.
• The wavenumbers are assigned using PED analysis.
• The geometrical parameters are in agreement with the XRD data.

FT-IR, FT-Raman and surface enhanced Raman scattering spectra of cyclobenzaprinium salicylate were recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian09 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution calculations. The downshift of the OH stretching frequency is due to strong hydrogen bonded system present in the title compound as given by XRD results. The presence of CH3, CH2 and CO2 modes in the SERS spectrum indicates the nearness of the methyl group to the metal surface which affects the orientation and metal molecule interaction. The presence of phenyl ring modes in the SERS spectrum indicates a tilted orientation with respect to the metal surface. The geometrical parameters of the title compound are in agreement with XRD results. A computation of the first hyperpolarizability indicates that the compound may be a good candidate as a NLO material.

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