NDLI: DFT Mechanistic Study on Diene Metathesis Catalyzed by Ru-Based Grubbs–Hoveyda-Type Carbenes: The Key Role of π-Electron Density Delocalization in the Hoveyda Ligand

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DFT Mechanistic Study on Diene Metathesis Catalyzed by Ru-Based Grubbs–Hoveyda-Type Carbenes: The Key Role of π-Electron Density Delocalization in the Hoveyda Ligand

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Solans-monfort, Xavier Pleixats, Roser Sodupe, Mariona
Description	Author Affiliation: Solans-Monfort X ( Departament de Química, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Spain. xavi@klingon.uab.cat)
Abstract	The catalytic activity and catalyst recovery of two heterogenized ruthenium-based precatalysts (H and $NO_{2}(4))$ in diene ring-closing metathesis have been studied by means of density functional calculations at the B3LYP level of theory. For comparison and rationalization of the key factors that lead to higher activities and higher catalyst recoveries, four other Grubbs–Hoveyda complexes have also been investigated. The full catalytic cycle (catalyst formation, propagation, and precatalyst regeneration) has been considered. DFT calculations suggest that either for the homogeneous and heterogenized systems the activity of the catalysts mainly depends on the ability of the precursor to generate the propagating carbene. This ability does not correlate with the traditionally identified key factor, the Ru⋅⋅⋅O interaction strength. In contrast, precatalysts with lower alkoxy-dissociation energy barriers and lower stabilities compared with the propagating carbene also present larger C1C2 bond length (i.e., lower π character of the CC bond that exists between the metal–carbene (RuC) and the phenyl ring of the Hoveyda ligand). Catalyst recovery, regardless of whether a release–return mechanism occurs or not, is also mainly determined by the π delocalization. Therefore, future Grubbs–Hoveyda-type catalyst development should be based on fine-tuning the π-electron density of the phenyl moiety, with the subsequent effect on the metalloaromaticity of the ruthenafurane ring, rather than considering the modification of the Ru⋅⋅⋅O interaction.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	24
Volume Number	16
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2010-06-25
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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