Safranin-O dye in the ground state. A study by density functional theory, Raman, SERS and infrared spectroscopy

• FT-IR, Raman and SERS spectra of Safranin-O dye are reported.
• Vibrational frequencies have been calculated at the B3LYP/6-311+G(d,p) level of theory.
• Observed and simulated vibrational spectra are in good agreement with each other.
• The chemical interaction of Safranin-O with silver nanoparticles was demonstrated.

The analysis of ground state structural and vibrational properties of Safranin-O is presented. The experimental results, obtained by FTIR, Raman and SERS spectroscopy, are discussed in comparison to the results of DFT calculations carried out at the B3LYP/6-311 + G(d,p) level of theory. The calculated spectra reproduce quite satisfactorily the experimental data. The calculated Safranin-O equilibrium structure and the assignment of the vibrational spectra are reported as well. From the changes between Raman and SERS spectra a model is presented for the interaction of Safranin-O with silver nanoparticles.

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