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We report results of a systematic Raman, SERS, and DFT study on four beta blocking molecules: Atenolol, Metoprolol, Propranolol, and, for the first time reported in the literature, Bisoprolol. The choice of these molecules was motivated by the structural similarities between Atenolol, Bisoprolol, and Metoprolol on one hand and by their differences relative to Propranolol. The density functional theory (DFT) approach, using the B3LYP method at the 6-311+G(d,p) level of theory, has been employed for geometry optimization and vibration bands assignments. The obtained results highlight the major role played by the central aromatic ring whose vibrations dominate the Raman spectra in all compounds. While the phenyl group vibrations dominate the Raman spectrum in the case of Atenolol, Bisoprolol, and Metoprolol, the spectrum of Propranolol presents high intensity vibrations of the naphthyl group. SERS performed on gold and silver colloids, at various pH conditions, revealed a higher sensitivity for Propranolol detection. The pH dependence of the spectrum indicates that the studied beta blockers attach themselves to the metal nanoparticles in a protonated form. The molecular adsorption geometry on metal nanoparticles surface has been evaluated by using the experimental SER spectra and the quantum chemical calculations

The Influence of Molecular Structure Modifications on Vibrational Properties of Some Beta Blockers: A Combined Raman and DFT Study