期刊
ORGANOMETALLICS
卷 28, 期 15, 页码 4283-4287出版社
AMER CHEMICAL SOC
DOI: 10.1021/om900180m
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资金
- Spanish Ministery of Science and Innovation [CTQ2008-06549-C02-01/BQU]
- DURSI of the Generalitat de Catalunya [2005SGR-00104]
The sigma-donation and pi-acceptor properties of phosphine and N-heterocyclic carbene (NHC) ligands in first- and the second-generation Grubbs' catalysts have been theoretically evaluated by means of a modified version of the energy decomposition analysis (EDA). According to the calculations, the NHC ligand is significantly more tightly bonded than the phosphine ligand as a consequence of the larger energetic contributions of the sigma-donation, pi-back-donation, and synergic effects. Despite its larger sigma-donor strength, the NHC ligand is a slightly poorer charge sigma-donor and better pi-acceptor than phophine, explaining the recently observed overall poorer charge donation of the NHC ligand.
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