The concentration dependent SERS studies of a bioactive 4-chlorobenzylidene derivative: Experimental and DFT investigations

In this work, the vibrational spectroscopy of the compound (E)-4-(tert-butyl)-Nˈ-(4-chlorobenzylidene)benzyhydrazide (TCB), which was studied in conjunction with theoretical calculations, is applied for Surface Enhanced Raman Scattering (SERS) studies. The assignments of the vibrational modes were completed with Density Functional Theory (DFT)/B3LYP/6-311++G*. The information gathered is utilized to determine the chemical and electrical characteristics in addition to wavenumber measurements. The TCB molecule's chemisorbed status on colloidal nanoparticles is confirmed by acquired red shift and decreased intensity behavior in the UV–VIS spectrum analysis. Additionally, the SERS spectra at varied concentrations and the chemisorption of the molecule with metal cluster were recorded and examined. Additionally, a silver cluster-based theoretical SERS model is put forth. The findings presented here will help in the construction of more dependable SERS sensors by thoroughly describing the concentration-dependent profile of analyte orientation.