The Stabilizing Effects in Gold Carbene ComplexesNunes dos Santos Comprido, L., Klein, J. E. M. N., Knizia, G., Kästner, J. & Hashmi, A. S. K., 1-Aug-2015, In : Angewandte Chemie - International Edition. 54, 35, p. 10336-10340 5 p.
Research output: Contribution to journal › Article › Academic › peer-review
Bonding and stabilizing effects in gold carbene complexes are investigated by using Kohn-Sham density functional theory (DFT) and the intrinsic bond orbital (IBO) approach. The π-stabilizing effects of organic substituents at the carbene rbon atom coordinated to the gold atom are evaluated for a series of recently isolated and characterized complexes, as well as intermediates of prototypical 1,6-enyne cyclization reactions. The results indicate that these effects are of particular importance for gold complexes especially because of the low π-backbonding contribution from the gold atom.
|Number of pages||5|
|Journal||Angewandte Chemie - International Edition|
|Publication status||Published - 1-Aug-2015|
- alkenes, alkynes, carbene ligands, computational chemistry, gold