Issue 1, 2006
From the journal:

Physical Chemistry Chemical Physics

A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols†

Marco Pagliai,a   Luca Bellucci,a   Maurizio Muniz-Miranda,a   Gianni Cardini*ab  and  Vincenzo Schettinoab  

* Corresponding authors

a Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, Sesto Fiorentino, Florence, Italy

b European Laboratory for Nonlinear Spectroscopy (LENS), Via Nello Carrara 1, Sesto Fiorentino, Florence, Italy
E-mail: gianni.cardini@unifi.it

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.

Graphical abstract: A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols

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Article information

DOI
https://doi.org/10.1039/B509976E
Article type
Paper
Submitted
19 Jul 2005
Accepted
27 Sep 2005
First published
17 Oct 2005

Phys. Chem. Chem. Phys., 2006,8, 171-178

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A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols

M. Pagliai, L. Bellucci, M. Muniz-Miranda, G. Cardini and V. Schettino, Phys. Chem. Chem. Phys., 2006, 8, 171 DOI: 10.1039/B509976E

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