Electronic structure and topological analysis of ionic liquids

Abstract Ionic liquids are a class of novel compounds typically composed of organic cations and inorganic or organic anions with melting point less than 100°C. The number of possible combinations of cations and anions was estimated to be at the level of 1018, and such a great diversity makes it possible to design a structure that will provide optimum properties for very specific purposes. This makes computational methods a prime solution provider for selecting an IL for a specific property/application from this pool of ion pairs. Theoretical calculations were used to predict molecular structure and interactions present in room temperature ILs. Among various ILs in use, the 1,3-dialkylimidazolium class of ionic liquids is the most studied. This chapter gives an outline of electronic structure and topology analysis of 1, 3-dialkylimidazolium-based ILs.