期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 54, 期 35, 页码 10336-10340出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201412401
关键词
alkenes; alkynes; carbene ligands; computational chemistry; gold
资金
- DAAD
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 p-stabilizing effects of organic substituents at the carbene carbon 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 pi-backbonding contribution from the gold atom.
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