Solvent structure, dynamics, and ion mobility in aqueous solutions at 25 degrees centigrade

Article Abstract:

Molecular dynamics simulation using the simple point charge model for water at 25 degrees Centigrade was used to study the mobilities of the metal cations Li+, Na+, K+, Rb+, Cs+ and Ca2+ and the halides F-, Cl-, Br- and I- at infinite dilution. The mobilities of Li+, Na+, K+, Rb+ and F- were found to increase on discharge, while Cl, Br and I showed smaller mobilities. Results also provide information on the solvation structure and dynamics of the individual cations and anions relative to their mobilities.

Research, Cations, Solvation

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Ab initio molecular dynamics simulations of elimination reactions in water solution: Exploring the borderline region between the E1cb and E2 reaction mechanisms

Article Abstract:

Ab initio molecular dynamics simulations in water solution are used to explore the mechanism of base-induced beta-elimination reactions in systems activated by the pyridyl ring, with halogen leaving groups. The results have shown that the reaction mechanism effectively evolves through the potential energy region of the carbanion, where the carbon-fluoride bond breaks only after the carbon-hydrogen bond.

Analysis, Water, Chemical properties, Atomic properties, Elimination reactions

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