期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 26, 期 67, 页码 15738-15745出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.202004237
关键词
cycloisomerization; cyclopropanation; DFT calculations; dienynes; gold(I) catalysis
资金
- Ministerio de Ciencia e Innovacion [PID2019-104815GB-I00, CEX2019-000925-S]
- European Research Council [835080]
- Deutsche Forschungsgemeinschaft
- AGAUR [2017 SGR 1257]
- CERCA Program/Generalitat de Catalunya
- European Research Council (ERC) [835080] Funding Source: European Research Council (ERC)
The nature of cyclopropyl gold(I) carbene-type intermediates has been reexamined as part of a mechanistic study on the formation of cis- or trans-fused bicyclo[5.1.0]octanes in a gold(I)-catalyzed cascade reaction. Benchmark of DFT methods together with QTAIM theory and NBO analysis confirms the formation of distinct intermediates with carbenic or carbocationic structures in the cycloisomerizations of enynes.
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