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New Carbenes and Cyclic Allenes Energetically Comparable to Experimentally Known 1-Azulenylcarbene
[Image: see text] 1-Azulenylcarbene (18; 0 kJ mol(–1)) is experimentally known as the key reactive intermediate for the rearrangement reactions of aryl carbenes in the laboratory. Here, using coupled-cluster methods up to the fc-CCSD(T)/cc-pVTZ//fc-CCSD(T)/cc-pVDZ level, thirteen new carbenes and on...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9435053/ https://www.ncbi.nlm.nih.gov/pubmed/36061723 http://dx.doi.org/10.1021/acsomega.2c03224 |