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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Beilstein-Institut
2015
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4734353/ https://www.ncbi.nlm.nih.gov/pubmed/26877795 http://dx.doi.org/10.3762/bjoc.11.294 |