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Project

Zeolite-induced shape-selectivity for waste-free, highly regioselective catalytic arylation or alkenylation of aromatic C-H bonds

There is a strong pressure on the chemical sector to develop low waste routes, with a minimum

number of process steps, for production of high added value chemicals. Especially pharmaceutical

production asks for products that are free of metal traces or residues of reactants, and isomerically

pure. This provides a strong driver to invent new routes that activate C-H bonds, e.g. in aromatic

molecules. However, aromatics often contain several C-H bonds, among which most catalysts do not

discriminate. Consequently, most homogeneous catalysts (e.g. Pd) produce undesirable mixtures of

isomeric product molecules. We have now discovered that in a shape-selective Pd-zeolite, the C-H

activation proceeds so as to form predominantly the (often desired) para-isomer. Moreover, the

heterogeneous zeolite catalyst solves the problem of product contamination by metals. The project

seeks to understand the fundamentals of this breakthrough C-H activation technology, by combining

experimentation and advanced modelling, to answer three research questions: 1) how are the arene

C-H bonds activated ? 2) can we understand the dynamics of the intrazeolite Pd-aryl species ? and 3)

how does the shape selectivity work ? Ultimately, computation will predict the most shape-selective

zeolites for C-H activating reactions that were previously not studied experimentally.

Date:1 Jan 2018 →  31 Dec 2021
Keywords:zeolite