Hydrogenation of Multiple Bonds by Geminal Aminoborane-Based Frustrated Lewis Pairs

Diana Yepes, Pablo Jaque, Israel Fernández

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

13 Citas (Scopus)


The hydrogenation reaction of multiple bonds that is mediated by geminal aminoborane-based frustrated Lewis pairs (FLPs) has been explored by means of density functional theory calculations. It was found that the release of the activated dihydrogen occurred in a concerted, yet highly asynchronous, manner. The physical factors that control the transformation were quantitatively described in detail by using the activation strain model of reactivity in combination with the energy decomposition analysis method. This approach suggested a cooperative double hydrogen-transfer mechanism, which involves the initial migration of the protic (N)H followed by the nucleophilic attack of the (B)H hydride to the carbon atom of the multiple bond. The influence of both the substituents directly attached to the boron atom of the initial FLP and the nature of the multiple bond on the transformation was also investigated.

Idioma originalInglés
Páginas (desde-hasta)8833-8840
Número de páginas8
PublicaciónChemistry - A European Journal
EstadoPublicada - 21 jun 2018

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