Raman enhanced scattering and DFT studies on the adsorption behaviour of dithizone on silver nanoparticle

Abstract

Dithizone ligand is one of the most effective chelating agents used for detection applications. Therefore, the identification of the complex interaction was critical in recognizing the characteristics of the structure of the system. The surface-enhanced Raman scattering (SERS) has been widely used in the analysis of the physical and chemical properties of molecules as a convenient, simple and effective technique. This work investigates the structure and interaction behaviour of dithizone with silver nanoparticles using a combination of surface-enhanced Raman scattering and density functional theory (DFT) calculations. The observed Raman vibrational wavenumbers for optimized structures using B3PLYP with the 6-31G (d,p) basis set were calculated and compared with the experimental data. In addition, the morphology of the dithizone-silver nanoparticles complex was characterized using a scanning electron microscope (SEM). The results revealed a high quality surface-enhanced Raman scattering spectra of dithizone with silver nanoparticles that the surface-enhanced Raman scattering spectra experiments and the density functional theoretical results indicated the chemical interaction was determined between the dithizone adsorbed on silver nanoparticles, with an orientation through the sulfur and nitrogen atoms in the molecules. Therefore, this method can prove that the simplified models were suitable for describing the evidence of stable surface adsorption of dithizone on silver nanoparticles. © 2021 Elsevier B.V.