Articles producció científica> Química 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
    Authors:
    Escofet, ImmaArmengol-Relats, HelenaBruss, HannaBesora, MariaEchavarren, 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:

    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
    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/
    Article's DOI: 10.1002/chem.202004237
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2020
    Publication Type: Journal Publications
  • Keywords:

    Catalysis,Chemistry,Chemistry (Miscellaneous),Chemistry, Multidisciplinary,Organic Chemistry
    Thermochemistry
    Skeletal rearrangement
    Metal
    Gold(i) catalysis
    Gold catalysis
    Diterpenes
    Dienynes
    Dft calculations
    Density
    Cyclopropanation
    Cycloisomerizations
    Cycloisomerization
    Carbocations
    Carbene
    Ab-initio
    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
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