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Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature

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Solvent effects in ionic liquids: empirical linear energy-density relationships.

A Cerda-Monje¹, A Aizman, R A Tapia

¹Departamento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras #3425, Ñuñoa, Casilla 653-SCL, Santiago, Chile. apcerda@ug.uchile.cl

Physical Chemistry Chemical Physics : PCCP

|June 20, 2012

Summary

New multiparameter models quantify solvent effects in room temperature ionic liquids (RTILs) using electronic indexes. Cation hydrogen bond acidity is key in predicting reaction kinetics, offering a new scale for solvent interactions.

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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications

Published on: August 12, 2013

Area of Science:

Physical Chemistry
Computational Chemistry
Materials Science

Background:

Solvent effects significantly influence chemical reaction kinetics.
Room temperature ionic liquids (RTILs) offer tunable solvent properties.
Accurate modeling of solute-solvent interactions is crucial for predicting reactivity.

Purpose of the Study:

To introduce and test multiparameter linear energy-density relationships for modeling solvent effects in RTILs.
To develop a quantitative scale for hydrogen bond (HB) interactions in ionic liquids.
To apply the model to predict the kinetics of specific chemical reactions.

Main Methods:

Utilized conceptual density functional theory to derive electronic indexes.
Incorporated solvent-dependent and solute-solvent parameters.
Described specific solute-solvent interactions via electronic chemical potential for proton migration.
Quantified hydrogen bond acceptor basicity and donor acidity of ionic solvents.

Main Results:

Developed a model incorporating four key parameters: global electrophilicity of the cation, nucleophilicity of the anion, HB acceptor basicity, and HB donor acidity.
Established a quantitative scale for hydrogen bond strength in RTILs.
Successfully applied the model to the cycloaddition of cyclopentadiene and acrolein.
Found that cation hydrogen bond acidity is the dominant parameter for the studied reaction.

Conclusions:

The developed multiparameter model effectively captures solvent effects in RTILs.
The model provides a robust method for quantifying hydrogen bonding interactions.
Cation hydrogen bond acidity plays a critical role in the kinetics of cycloaddition reactions involving RTILs.