Molecular compounds electrolytic behavior

TABLE 4.3 Summary of the Electrolytic Behavior of Common Soluble Ionic and Molecular Compounds... 

In contrast to the behavior of comparable aluminum, gallium, and indium compounds, the hitherto known alkynyl thallium(III) compounds (170) of the type R2T1C=CR show no tendency to dimerize via n complexation. Molecular weight determinations performed in aniline show the monomeric character of these species, which behave as weak electrolytes due to partial dissociation into R2T1+ and C=CR" (170). 

Abstract Recent advances in molecular modeling provide significant insight into electrolyte electrochemical and transport properties. The first part of the chapter discusses applications of quantum chemistry methods to determine electrolyte oxidative stability and oxidation-induced decomposition reactions. A link between the oxidation stability of model electrolyte clusters and the kinetics of oxidation reactions is established and compared with the results of linear sweep voltammetry measurements. The second part of the chapter focuses on applying molecular dynamics (MD) simulations and density functional theory to predict the structural and transport properties of liquid electrolytes and solid elecfiolyte interphase (SEI) model compounds the free energy profiles for Uthium desolvation from electrolytes and the behavior of electrolytes at charged electrodes and the electrolyte-SEl interface. 

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