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Hydride Transfer versus Deprotonation Kinetics in the Isobutane–Propene Alkylation Reaction: A Computational Study

[Image: see text] The alkylation of isobutane with light alkenes plays an essential role in modern petrochemical processes for the production of high-octane gasoline. In this study we have employed periodic DFT calculations combined with microkinetic simulations to investigate the complex reaction m...

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Detalles Bibliográficos
Autores principales:	Liu, Chong, van Santen, Rutger A., Poursaeidesfahani, Ali, Vlugt, Thijs J. H., Pidko, Evgeny A., Hensen, Emiel J. M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2017
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5716443/ https://www.ncbi.nlm.nih.gov/pubmed/29226012 http://dx.doi.org/10.1021/acscatal.7b02877

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