Author, as appears in the article.: Escofet, Imma; Armengol-Relats, Helena; Bruss, Hanna; Besora, Maria; Echavarren, Antonio M.;
Department: Química Analítica i Química Orgànica Química Física i Inorgànica
URV's Author/s: Besora Bonet, Maria / ECHAVARREN PABLOS, ANTONIO
Keywords: Thermochemistry Skeletal rearrangement Metal Gold(i) catalysis Gold catalysis Diterpenes Dienynes Dft calculations Density Cyclopropanation Cycloisomerizations Cycloisomerization Carbocations Carbene Ab-initio
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.
Thematic Areas: Química Organic chemistry Medicina i Materiais Interdisciplinar General medicine General chemistry Farmacia Engenharias iii Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry Catalysis Biotecnología Biodiversidade Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: maria.besora@urv.cat antoniomaria.echavarren@urv.cat
Author identifier: 0000-0002-6656-5827 0000-0002-6418-7930
Record's date: 2023-08-05
Papper version: info:eu-repo/semantics/publishedVersion
Papper original source: Chemistry-A European Journal. 26 (67): 15738-15745
APA: Escofet, Imma; Armengol-Relats, Helena; Bruss, Hanna; Besora, Maria; Echavarren, Antonio M.; (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
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Entity: Universitat Rovira i Virgili
Journal publication year: 2020
Publication Type: Journal Publications
Repositori URV