Solvation Dynamics of Li+ and Cl- Ions in Liquid Methanol

Car−Parrinello molecular dynamics simulations have been performed on Li+ and Cl- in fully deuterated liquid methanol. The results have been compared with available experimental and theoretical data. It has been found that the lithium cation has a stable tetrahedral coordination, whereas the chloride...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2005-04, Vol.109 (15), p.7475-7481
Main Authors: Pagliai, Marco, Cardini, Gianni, Schettino, Vincenzo
Format: Article
Language:English
Subjects:
Chemistry, Physical - methods
Chlorides - chemistry
Chlorine - chemistry
Hydrogen Bonding
Ions
Lithium - chemistry
Methanol - chemistry
Models, Molecular
Models, Theoretical
Molecular Conformation
Software
Solvents - chemistry
Spectrophotometry
Temperature
Time Factors
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Summary:Car−Parrinello molecular dynamics simulations have been performed on Li+ and Cl- in fully deuterated liquid methanol. The results have been compared with available experimental and theoretical data. It has been found that the lithium cation has a stable tetrahedral coordination, whereas the chloride anion presents an average coordination number of 3.56. The polarization effects induced by the ion on the solvent have been analyzed in terms of Wannier function centers. Particular attention has been devoted to the charge transfer, which is particularly important in these types of systems. Evidence for the stability of the lithium cation solvent cage also has been found in the vibrational spectra.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp050428q