Adsorption of 2-aminobenzothiazole on colloidal silver particles: an experimental and theoretical surface-enhanced Raman scattering study

Surface-enhanced Raman scattering (SERS) spectra of the biologically important 2-aminobenzothiazole (2-ABT) molecule adsorbed on silver hydrosols are compared with its FTIR spectrum and normal Raman spectroscopy (NRS) spectrum in the bulk and in solution. The optimized structural parameters and the computed vibrational wavenumbers of the compound have been estimated from ab initio (Hatree-Fock) and density functional calculations. Some vibrational modes of the molecule have been reassigned. Concentration-dependent SERS spectra of the molecule reveal the existence of two types of vertically adsorbed species on colloidal silver particles, whose relative population varies with the adsorbate concentrations. The adsorption geometry and structural parameters of one type of adsorbed species are related to the NRS spectrum of the chemically prepared and theoretically modeled 2-ABT-Ag(I) coordination compound.