Portela García de Blas, SusanaFernández López, Israel2023-06-222023-06-222023Portela, Susana, y Israel Fernández. «η 6 ‐Metalated Aryl Iodides in Diels‐Alder Cycloaddition Reactions: Mode of Activation and Catalysis». Chemistry – An Asian Journal, vol. 18, n.o 3, febrero de 2023, p. e202201214. DOI.org (Crossref), https://doi.org/10.1002/asia.202201214.1861-472810.1002/asia.202201214https://hdl.handle.net/20.500.14352/72992CRUE-CSIC (Acuerdos Transformativos 2022)The potential application of η6-metalated aryl iodides as organocatalyst has been explored by means of computational methods. It is found that the enhanced halogen bonding donor ability of these species, in comparison with their demetalated counterparts, translates into a significant acceleration of the Diels-Alder cycloaddition reaction involving cyclohexadiene and methyl vinyl ketone. The factors behind this acceleration, the endo-exo selectivity of the process and the influence of the nature of the transition metal fragment in the activity of these species are quantitatively explored in detail by means of the combination of the Activation Strain Model of reaction and the Energy Decomposition Analysis methods.engAtribución 3.0 Españahttps://creativecommons.org/licenses/by/3.0/es/journal articlehttps://doi.org/10.1002/asia.202201214https://onlinelibrary.wiley.com/doi/full/10.1002/asia.202201214open accessDFT calculationsDiels AlderHalogenbondingMetallocenesReactivityQuímicaQuímica orgánica (Química)23 Química2306 Química Orgánica