A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols |
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| Authors: | Pagliai Marco Bellucci Luca Muniz-Miranda Maurizio Cardini Gianni Schettino Vincenzo |
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| Institution: | Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Florence, Italy. |
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| Abstract: | The adsorption of pyridine onto silver colloids has been investigated by Raman spectroscopy experiments and by ab initio DFT and MP2 calculations. The solvation dynamics of the pyridine in water has been studied by a molecular dynamics simulation. The results are compared with the latest available experimental and theoretical data. It is found that the pyridine is essentially hydrogen bonded to one solvent molecule. Calculations based on pyridine-water and pyridine-Ag(+) complexes allow the reproduction of the experimentally observed Raman features and explain the adsorption process of the ligand in silver hydrosols. |
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