Ionic solvation in nonaqueous solvents: the structure of Li/sup +/ and Cl/sup -/ in methanol, ammonia, and methylamine

Journal Article · Wed Sep 30 00:00:00 EDT 1987 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00254a002· OSTI ID:6087420

Impey, R W; Sprik, M; Klein, M L

Molecular dynamics calculations have been performed on dilute solutions of Li/sup +/ and Cl/sup -/ ions in methanol, ammonia, and methylamine. The simulations have been carried out with potentials parametrized, in part, to ab initio molecular orbital calculations. In these solvents Li/sup +/ has a well defined dipole ordered first solvation shell of four molecules with additional structure evident in the second solvation shell. In all three solvents Cl/sup -/ has a well defined bond ordered first solvation sheath. The solvation number for Cl/sup -/ in methanol is about 5, which is smaller than that in aqueous solution. These findings accord well with the available experimental information.

• Research Organization: National Research Council of Canada, Ottawa, Ontario
• OSTI ID: 6087420
• Journal Information: J. Am. Chem. Soc.; (United States), Vol. 109:20
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
AMINES
SOLVENT PROPERTIES
THERMODYNAMIC PROPERTIES
AMMONIA
CHLORINE COMPOUNDS
MOLECULAR STRUCTURE
SOLVATION
LITHIUM COMPOUNDS
METHANOL
MOLECULAR ORBITAL METHOD
SOLUTIONS
SOLVENTS
THEORETICAL DATA
ALCOHOLS
ALKALI METAL COMPOUNDS
DATA
DISPERSIONS
HALOGEN COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INFORMATION
MIXTURES
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NUMERICAL DATA
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
400201* - Chemical & Physicochemical Properties