Articles producció científicaQuímica Física i Inorgànica

On the Structure of Intermediates in Enyne Gold(I)-Catalyzed Cyclizations: Formation of trans-Fused Bicyclo[5.1.0]octanes as a Case Study

  • Identification data

    Identifier:  imarina:9085861
    Handle: https://hdl.handle.net/20.500.11797/imarina9085861
    Authors:  Escofet, Imma; Armengol-Relats, Helena; Bruss, Hanna; Besora, Maria; Echavarren, Antonio M
    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.

  • Others:

    Link to the original source: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.202004237
    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
    Paper original source: Chemistry-A European Journal. 26 (67): 15738-15745
    Article's DOI: 10.1002/chem.202004237
    Journal publication year: 2020
    Entity: Universitat Rovira i Virgili
    Paper version: info:eu-repo/semantics/publishedVersion
    Record's date: 2025-01-28
    URV's Author/s: Besora Bonet, Maria / ECHAVARREN PABLOS, ANTONIO
    Department: Química Analítica i Química Orgànica, Química Física i Inorgànica
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Publication Type: Journal Publications
    Author, as appears in the article.: Escofet, Imma; Armengol-Relats, Helena; Bruss, Hanna; Besora, Maria; Echavarren, Antonio M
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    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
    Author's mail: antoniomaria.echavarren@urv.cat, maria.besora@urv.cat

  • Keywords:

    Thermochemistry
    Skeletal rearrangement
    Metal
    Gold(i) catalysis
    Gold catalysis
    Diterpenes
    Dienynes
    Dft calculations
    Density
    Cyclopropanation
    Cycloisomerizations
    Cycloisomerization
    Carbocations
    Carbene
    Ab-initio
    Catalysis
    Chemistry
    Chemistry (Miscellaneous)
    Multidisciplinary
    Organic Chemistry
    Química
    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 (all)
    Biotecnología
    Biodiversidade
    Astronomia / física

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