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Raman, infrared, and surface-enhanced Raman spectroscopies were applied to the vibrational characterization
of the most stable conformer of the 10-isopropyl-10H-phenothiazine-5-oxide derivative. To find the optimized
structure and the computed vibrational wavenumbers of the title compound, ab initio calculations at the Hartree−Fock level of theory and density functional theory calculations at the BPW91 and B3LYP levels of theory
were performed. The comparison of the surface-enhanced Raman (SER) spectra, obtained only on activated
silver colloids, with the corresponding Raman spectra reveals small shifts (Δν ≤ 5 cm-1) and proves the
partial chemisorption of the molecules on the silver surface via the lone pair electrons of the oxygen atom;
the electromagnetic mechanism is the main mechanism of the enhancement. Variations of the SER spectra
with the change of pH were attributed to the orientational changes of the adsorbed molecules with respect to
the silver surface.
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