Repositori institucional URV
| URV's Author/s: | Besora Bonet, Maria / ECHAVARREN PABLOS, ANTONIO |
| Author, as appears in the article.: | Escofet, I; Armengol-Relats, H; Bruss, H; Besora, M; Echavarren, AM |
| Author's mail: | antoniomaria.echavarren@urv.cat antoniomaria.echavarren@urv.cat maria.besora@urv.cat maria.besora@urv.cat |
| Author identifier: | 0000-0002-6418-7930 0000-0002-6418-7930 0000-0002-6656-5827 0000-0002-6656-5827 |
| Journal publication year: | 2020-12-01 |
| Publication Type: | Journal Publications |
| APA: | Escofet, I; Armengol-Relats, H; Bruss, H; Besora, M; Echavarren, AM (2020). On the Structure of Intermediates in Enyne Gold(I)-Catalyzed Cyclizations: Formation of trans-Fused Bicyclo[5.1.0]octanes as a Case Study. Chemistry-A European Journal, 26(67), 15738-15745. DOI: 10.1002/chem.202004237 |
| Paper original source: | Chemistry-A European Journal. 26 (67): 15738-15745 |
| Abstract: | 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. |
| Article's DOI: | 10.1002/chem.202004237 |
| Link to the original source: | https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.202004237 |
| Paper version: | info:eu-repo/semantics/publishedVersion |
| licence for use: | https://creativecommons.org/licenses/by/3.0/es/ |
| Department: | Química Analítica i Química Orgànica Química Física i Inorgànica |
| Licence document URL: | https://repositori.urv.cat/ca/proteccio-de-dades/ |
| Thematic Areas: | Organic chemistry General medicine General chemistry Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry Catalysis Biotecnología Biodiversidade |
| Keywords: | Thermochemistry Skeletal rearrangement Metal Gold(i) catalysis Gold catalysis Diterpenes Dienynes Dft calculations Density Cyclopropanation Cycloisomerizations Cycloisomerization Clean water and sanitation Carbocations Carbene Ab-initio |
| Entity: | Universitat Rovira i Virgili |
| Record's date: | 2026-05-09 |
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| DocumentPrincipal | DocumentPrincipal | application/pdf |
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