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Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules
Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X→p(π) π-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of NBO calculations and with an energy decomposi...
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| Veröffentlicht in: | Beilstein J Org Chem |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Beilstein-Institut
2015
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4734353/ https://ncbi.nlm.nih.gov/pubmed/26877795 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjoc.11.294 |
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