Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids

The long-term thermal stability of ionic liquids is of utmost importance for their industrial application. Although the thermal decomposition temperatures of various ionic liquids have been measured previously, experimental data on the thermal decomposition mechanisms and kinetics are scarce. It is...

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Bibliographic Details
Published in:Thermochimica acta 2007-12, Vol.465 (1), p.40-47
Main Authors: Kroon, Maaike C., Buijs, Wim, Peters, Cor J., Witkamp, Geert-Jan
Format: Article
Language:English
Subjects:
Chemistry
Decomposition mechanism and kinetics
Decomposition temperature
Exact sciences and technology
General and physical chemistry
Ionic liquids
Quantum chemical calculations
Solutions
Solvation. Solvent properties
Thermal stability
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Summary:The long-term thermal stability of ionic liquids is of utmost importance for their industrial application. Although the thermal decomposition temperatures of various ionic liquids have been measured previously, experimental data on the thermal decomposition mechanisms and kinetics are scarce. It is desirable to develop quantitative chemical tools that can predict thermal decomposition mechanisms and temperatures (kinetics) of ionic liquids. In this work ab initio quantum chemical calculations (DFT-B3LYP) have been used to predict thermal decomposition mechanisms, temperatures and the activation energies of the thermal breakdown reactions. These quantum chemical calculations proved to be an excellent method to predict the thermal stability of various ionic liquids.
ISSN:0040-6031
1872-762X
DOI:10.1016/j.tca.2007.09.003