http://web.natur.cuni.cz/~uhlik1/

Charles University in Prague

University of Bergen

This project is aimed at the in silico design, preparation and catalytic evaluation of new highly-active, water-soluble phosphine ligands suitable for applications in practically relevant palladium-catalyzed C–C bond forming reactions and green reaction solvents including pure water. Such ligands should make the mentioned reactions – that are already used in the synthesis of fine chemicals and pharmaceutically active substances at industry scale – less environmentally demanding through increased catalytic activity, minimized production of waste and, mainly, avoidance of hazardous organic solvents and purification steps. The key concept envisaged for the ligand design lies in structural modification of the established privileged ligand types (phosphinobiaryls and phosphinoferrocenes) at their periphery (i.e., far from the active site) with a polar amidosulfonate pendants that will render the new donors water soluble. The ligand synthesis (mostly through the conventional structure variation) and catalytic testing will be supplemented by structural, coordination, electrochemical and theoretical studies that provide a basis for the rationalization of the catalytic properties. All this information will be used in the design of improved by means of artificial evolution.

11 460 000 CZK