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Development of New Chiral Adsorbents for Enantioselective Separations

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Designing chiral adsorbents

Many important molecules exist in two nearly identical forms that have very different biological effects. EU-funded scientists investigated the use of novel supramolecular structures in separating the two.

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Chiral compounds are ubiquitous in nature. A molecule displays chirality if it is not superimposable on its mirror image. Practically, this means that two molecules can have the same chemical formula but structures that differ in a subtle yet important way, producing a different function. Being able to separate out the two different enantiomers with high specificity thus becomes critical to numerous industrially relevant applications in the food, pharmaceuticals and biotechnology sectors. The EU-funded project 'Development of new chiral adsorbents for enantioselective separations' (CHIRAL-MOF) investigated the potential of an emerging class of cage-like supramolecular structures to do just that. Metal – organic frameworks (MOFs) are among the most exciting discoveries in nanoporous materials science. Synthetic chemists connect inorganic vertices with organic linker molecules to create a virtually limitless number of these porous coordination polymers. CHIRAL-MOF scientists developed molecular modelling and simulation tools to aid in design of new MOFs for chiral, enantioselective separation. The tools were first tested in predicting adsorption of small and common gas molecules such as carbon dioxide, sulphur dioxide, the nitric oxides, methane and nitrogen. Successful preliminary results led to numerous publications. The adsorptive separation of much more complex chiral molecules typically takes place in the liquid phase. The team turned to sophisticated methods such as the Continuous Fraction Monte Carlo approach developed to simulate ionic liquids. These were integrated into the simpler algorithms. In silico methods were also applied successfully to non-chiral MOFs. Scientists designed the crystal structure of two hypothetical MOFs and predicted their adsorptive properties. Subsequent synthesis and testing demonstrated structural and adsorptive properties in line with those predicted. Work completed within the scope of the CHIRAL-MOF project supported the fellow in achieving a permanent position at University College London. It also laid the foundations for future knowledge-based design of chiral MOFs for use in producing pharmaceuticals with desired utility and without unwanted toxicity.

Keywords

Chiral adsorbent, enantiomers, enantioselective , supramolecular, metal – organic frameworks, simulation, separation, adsorption

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