Selective sensors based on porous coordination polymers

Porous coordination polymers (PCPs) or metal-organic frameworks (MOFs) are a novel class of materials which are interesting for a variety of applications, including sorption and sensing. The possibility to design and synthesize special organic linkers should allow the development of highly specific sensor materials. However, the purely empirical search for sensor materials has so far not lead to applications due to the unsufficient specificity of the material for a selected analyte. Therefore, within this project a combined theoretical and practical approach is employed. By computer simulations on the force field level, PCPs with a specific disposition of interacting groups on their pore walls, which serve to recognize a certain analyte (e.g. ethanolamine), are generated and evaluated with regard to the specificity of the recognition on the basis of the calculated binding energies. Then, such PCPs shall be synthesized in the laboratory and tested with regard to their actual sorption properties.