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 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.
Pagliai
Marco
M
Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italy.
Cardini
Gianni
G
Schettino
Vincenzo
V
D002627:Chemistry, Physical / Q000379:methods*; D002712:Chlorides / Q000737:chemistry; D002713:Chlorine / Q000737:chemistry*; D006860:Hydrogen Bonding; D007477:Ions; D008094:Lithium / Q000737:chemistry*; D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D012984:Software; D012997:Solvents / Q000737:chemistry; D013053:Spectrophotometry; D013696:Temperature; D013997:Time Factors
D002712:Chlorides; D007477:Ions; D012997:Solvents; D002713:Chlorine; D008094:Lithium; D000432:Methanol