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

被引：36
作者：
Pagliai, M
Bellucci, L
Muniz-Miranda, M
Cardini, G
Schettino, V
机构：
[1] Univ Florence, Dipartimento Chim, Lab Spettroscopia Mol, I-50019 Florence, Italy
[2] LENS, I-50019 Florence, Italy
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2006年 / 8卷 / 01期
关键词：
D O I：
10.1039/b509976e
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：171 / 178
页数：8
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