Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

Abstract Surface enhanced Raman scattering (SERS) experiments were used to evaluate the adsorption and orientation of 5‐bromo‐ N ‐[4‐bromo‐3‐(trifluoromethyl)phenyl]‐2‐hydroxybenzamide (BTB) adsorbed on silver colloid and the results were compared to normal Raman spectra of BTB. Density functional theory (DFT) analysis was used to theoretically validate the observed spectra of BTB. BTB and BTB‐Ag 6 molecular structures were optimized at first. The BTB molecule is adsorbed with the Ag 6 with energy of −10.67 eV through atoms, O 9 , F 22 and Br 17 atoms. The charge transfer interaction between Ag 6 clusters and BTB, which lead to BTB adsorption on Ag 6 metal clusters, is confirmed by the Frontier Molecular Orbitals (FMOs) study. The BTB chemisorbed on silver with a tilted orientation, as confirmed by SERS spectral analysis and the accompanying results were theoretically justified.