Surface enhanced Raman spectroscopy and quantum chemical studies on glycine single crystal

• Single crystals of glycine were grown by the slow evaporation method.
• Silver nanoparticles were prepared by solution combustion method.
• Structural parameters of glycine and glycine adsorbed on silver surface were calculated.
• Raman and SERS spectra were simulated and experimentally validated.
• SERS spectral analysis reveals that the glycine adsorbed as a stand-on orientation on the silver surface.

Adsorption characteristics of glycine (Gly) on silver surface were investigated based on density functional theory calculations and surface enhanced Raman spectroscopy (SERS) technique. The single crystals of Gly were grown by slow evaporation method and characterized by single crystal X-ray diffraction (XRD) technique. Silver nanoparticles (Ag NPs) were prepared by solution combustion method using Gly as fuel. The Ag NPs were characterized by XRD, ultraviolet–visible spectroscopy and high-resolution transmission electron microscopy techniques. The calculated structural parameters of Gly molecule were compared with the experimental observed single crystal XRD data. The structural parameters of Gly after adsorption on silver surface show the slight deviation, which indicates the interaction between the Gly and Ag3 cluster. Raman and SERS spectra for Gly single crystal were studied experimentally. Raman frequencies were calculated for Gly and Gly adsorbed on a silver surface. Raman and SERS frequencies were assigned on the basis of potential energy distribution calculation and compared with the experimental values. Frontier molecular orbital analysis was carried out for Gly and Gly adsorbed on a silver surface. The band gap value was significantly reduced for Gly after adsorption on the silver surface. The reduction in band gap indicates the delocalization of electrons, which leads to the higher bioactivity of the title molecule. SERS spectral analysis reveals that the Gly adsorbed as a stand-on orientation on the silver surface. Hence, the present investigation has been developed as a model system to understand the interaction of Ag NPs with amino acids.

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