Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids was written by Kroon, Maaike C.;Buijs, Wim;Peters, Cor J.;Witkamp, Geert-Jan. And the article was included in Thermochimica Acta in 2007.Formula: C7H13ClN2 This article mentions the following:
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, exptl. data on the thermal decomposition mechanisms and kinetics are scarce. It is desirable to develop quant. chem. tools that can predict thermal decomposition mechanisms and temperatures (kinetics) of ionic liquids In this work ab initio quantum chem. calculations (DFT-B3LYP) have been used to predict thermal decomposition mechanisms, temperatures and the activation energies of the thermal breakdown reactions. These quantum chem. calculations proved to be an excellent method to predict the thermal stability of various ionic liquids In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8Formula: C7H13ClN2).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Imidazole has been usedin the lysis, wash and elution buffer for the purification of histidine tagged Sonic Hedgehog(shh-N) protein, in elution buffer in stepwise gradient for the purification of histidine tagged aldo keto reductases using nickel affinity chromatography, as a component of homogenization buffer for the purification of phagosomal compartments from dendritic cells.Formula: C7H13ClN2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem