Rational Design of Novel Nanoprous Materials for the Separation of Enantiomers

The current proposal ChiralMOF has the aim to develop rationally designed novel nanoporous materials for the separation of enantiomers. The separation of enantiomers is of great importance to industry in the domain of medicine. New treatments often rely on medication consisting of pure enantiomers. Enantiomers separation is extremely challenging as the molecules are nearly identical (shape and properties) and is achieved at great cost by relying on expensive, time consuming and complex processes. Separation through adsorption using chiral stationary phases is a viable alternative to the current technology. It is the aim of the project to develop novel porous materials that allow for fast, efficient and inexpensive separation of enantiomers. In the past decade, a new class of porous materials was developed: metal-organic frameworks. This new class of materials can be rationally designed, exhibits highly specific properties and may be economically viable and a stable alternative to classical stationary phases. Surprisingly, very little attention has been devoted to the design of homochiral metal-organic frameworks for enantiomer separation. The chiral structure of these metal-organic frameworks favours the interaction with one specific enantiomer. The preferential interaction, adsorption, is the basis for an efficient chromatographic purification process. A combination of theoretical and experimental work is proposed. Advanced molecular simulations allow for the rational design of novel structures and prediction of the adsorption, separation potential of these nanoporous materials. Computational screening of hypothetical structures is a fast and efficient tool to identify high potential structures. A selected set of promising structures will be synthesized, characterized and validated using state of the art equipment. The validated structures shall be put to a test to assess their potential as stationary phases and stability in industrially realistic