Density Functional Theory (DFT)
The group used density functional methods in studies of transition metal compounds to understand and predict their properties, with special emphasis on their electronic structure and catalytic reactivity. Much of the work on homogeneous catalysis involved a close collaboration with the experimental groups at our Institute and aimed at a detailed mechanistic understanding of the reactions studied experimentally.
Such DFT applications include studies of:
* the mechanism of Ru-catalyzed olefin metathesis
* the stereochemistry of zirconocene-catalyzed olefin polymerization
* the activation of precatalysts in Pt- and Ru-catalyzed hydrosilylation
* the enantioselectivity of Rh-catalyzed hydrogenation
* the mechanism of Pd-catalyzed cross coupling reactions
* the origin of selectivity in Pd-catalyzed allylic alkylation reactions
* the electronic structure and spectra of iron-corrole complexes
* the electronic structure of carbon(0) and nitrogen(I) coordination compounds
DFT methods were also used as QM components in QM/MM investigations of enzymatic reactions.