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

Link to the original source: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.202004237

Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/

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

Article's DOI: 10.1002/chem.202004237

Entity: Universitat Rovira i Virgili

Journal publication year: 2020

Publication Type: Journal Publications