Quantum Organometallics

CTCC research on the cover of Organometallics

CTCC researcher Kathrin Hopmann has designed the cover of the current issue of Organometallics (28. Nov, 2016). As Organometallics is turning 35 this year, all covers have the theme ‘Then and Now’. This cover focuses on the development of ‘Quantum Organometallics’ during the last 4 decades.


In the late 1980’s, the first DFT optimizations of organometallic complexes became possible – albeit only truncated models in vacuum. The 80’s picture shows a system computed by one of the pioneers in the field, Prof. Tom Ziegler.


By now, we can model complete organometallic complexes (up to 200 atoms), with solvent effects included, and with computation of Gibbs free energies. How accurately can this be done? In our research article from the same issue, we show that PBE-D2 gives errors less than 1 kcal/mol for iridium-mediated reactions in solution. 


Published Nov. 29, 2016 9:59 AM - Last modified Nov. 29, 2016 10:28 AM