| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1405477 | Journal of Molecular Structure | 2014 | 6 Pages |
•The vibrational spectra of sulfamethoxazole were assigned using DFT calculations.•The orientation of sulfamethoxazole adsorbed to Ag(1 1 1) surface has been derived.•The adsorbed geometry is confirmed by means of periodic plane-wave DFT calculations.
FTIR/ATR, FT-Raman and surface-enhanced Raman scattering (SERS) spectroscopic techniques, as well as density functional theory (DFT) calculations were used in order to characterize the sulfamethoxazole (SMX) molecule. Particular emphasis was put on the adsorption geometry of the molecule to the silver colloidal nanoparticles surface. FTIR/ATR, FT-Raman, Raman aqueous solution and SERS spectra of SMX were assigned based on DFT calculations with the hybrid B3LYP exchange–correlation functional, coupled with the standard 6-31G(d) basis set. Calculations performed on the SMX molecule adsorbed on a slab constructed to model the Ag(1 1 1) surface give quantitative results related to the geometry of the molecule in the vicinity of the silver surface.
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