Competition of Secondary versus Tertiary Carbenium Routes for the Type B Isomerization of Alkenes over Acid Zeolites Quantified by Ab Initio Molecular Dynamics Simulations

Autor: Céline Chizallet, Pascal Raybaud, Jérôme Rey, Tomáš Bučko

Publikováno v: ACS Catalysis
ACS Catalysis, American Chemical Society, 2019, 9 (11), pp.9813-9828. ⟨10.1021/acscatal.9b02856⟩

International audience; The skeletal isomerization of alkenes catalyzed by zeolites involves secondary and tertiary carbenium ions for which respective reactivity cannot be easily assessed by standard theoretical approaches. Thanks to ab initio molec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e12f3063504fa44c21ffa430d8d6387a
https://hal-ifp.archives-ouvertes.fr/hal-02397701/document

Mécanismes et cinétique de l’isomérisation et du craquage d’alcènes dans la zéolithe chabazite quantifiés par dynamique moléculaire ab initio contrainte

Autor: Rey, Jérôme

Publikováno v: Theoretical and/or physical chemistry. Université de Lyon, 2019. English. ⟨NNT : 2019LYSEN049⟩

Hydrocracking and hydroisomerization catalysts are bifunctional, with a hydro-dehydrogenation function and an acidic function, typically an acid zeolite, to isomerize and crack alkenes. With advanced ab initio molecular dynamics approach, and explici

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::c6f9cdd0ebb8eb03232800939027c29e
https://tel.archives-ouvertes.fr/tel-03510141/document

Location of the Active Sites for Ethylcyclohexane Hydroisomerization by Ring Contraction and Expansion in the EUO Zeolitic Framework

Autor: Yves Schuurman, Jérôme Rey, Christophe Bouchy, Céline Chizallet, Ester Gutierrez-Acebo

Publikováno v: ACS Catalysis
ACS Catalysis, American Chemical Society, 2019, 9 (3), pp.1692-1704. ⟨10.1021/acscatal.8b04462⟩

International audience; Identifying the location of the active sites in a zeolite is a current challenge, impeding the design of optimal catalysts. In this work, we identify the location of the most active sites of 1-ethylcyclohexene isomerization in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44087836de457586052a99ff0652736a
https://hal-ifp.archives-ouvertes.fr/hal-02119047/document

Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation

Autor: Joel F. Liebman, Margarida S. Miranda, Joaquim C.G. Esteves da Silva, Darío Jorge Roberto Duarte

Publikováno v: Canadian Journal of Chemistry, 2015, vol. 93, p. 1-7.
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Universidad Nacional del Nordeste
instacron:UNNE

Fil: Miranda, Margarida S. Universidade do Porto. Faculdade de Ciências; Brazil. Fil: Duarte, Darío J. R. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Fil: Estéves da Silva, Joaquim C. G. Un

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96c9c81ebf30d319bf534473e155372a

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