Speaker
Description
PdGa(111) surface is of remarkable interest because of its enantio- and region-selective properties. In this work we present experimental and theoretical results concerning the PdGa-catalysed Huisgen cycloaddition (in the Figure, experimental STM images of reactants and products on PdGa(111)), with particular focus on the DFT modelling of the compounds. The calculations were performed treating exchange and correlation as well as van der Waals forc-es with increasing levels of accuracy. Thanks to this technique, we identified the origin of the extremely high enan-tiomeric excess observed, together with the most favourable adsorption sites. Eventually, the source of the regi-oselectivity is analysed and the role of possible modifications of the substrate is discussed.
