Abstract
A combined SERS and DFT investigation has been performed for 2-amino,5-nitropyridine (ANP) adsorbed on silver colloidal nanoparticles in order to get a better insight into the adsorption mechanism of ANP on the silver surface. Both B3LYP and B3PW91 functionals were used in the DFT calculations on ANP in the anionic form (ANP −) and on different models of ANP −/silver surface complexes. A mixed basis set 6-311++G **/LANL2DZ was used in the case of the ANP −/Ag + complexes. From the comparison between the experimental and the computational data, it was evinced that ANP is adsorbed on the silver surface in the anionic form with a quinonoid electronic structure through the nitrogen atom of the imino group.
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