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Understanding Biodegradability of Ionic Liquids from properties and features of ionic liquid cation-metal porphyrin complex

Understanding Biodegradability of Ionic Liquids from properties and features of ionic liquid cation-metal porphyrin complex

Name:
Atiya Banerjee

Department:
Chemical Engineering

Abstract:
Imidazolium-based ionic liquids have been shown to be highly effective in a wide variety of chemical engineering applications such as extractive distillation, catalysis and electrochemistry due to their design flexibility, low vapor pressures and favorable solvent behavior. Although the vapor pressures of ionic liquids are generally low, they have been shown to be soluble in water and often leave a footprint on the ecosystem because of their toxicity and the fact that many ionic liquids do not completely biodegrade. Hence, it is imperative to select ionic liquids that can be truly regarded environmentally friendly by taking into consideration their biodegradability as an integral part of the design process. Though there have been significant investigations into the biodegradability of the imidazolium-based ionic liquids experimentally, molecular level mechanisms by which the ionic liquids are biodegraded is currently not well understood. In this poster presentation, we carry out ab initio calculations on ionic liquid cations in the presence of metal-substituted porphyrins containing the amino acid cysteine. The selection of the system was motivated by the fact that the metal-substituted porphyrins represent the core of cytochrome P-450 suspected to be involved in the biodegradation of ionic liquids. We will present results of electronic properties in conjunction with geometrical features of these systems, frontier orbital analysis and thermochemistry in an effort to provide molecular level insight into the early stages of biodegradation of ionic liquids.