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Effects of Attractive Through Space π–π* Interactions on the Structure, Reactivity, and Activity of Grubbs II Complexes

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journal contribution
posted on 13.02.2012, 00:00 by Israel Fernández, Noël Lugan, Guy Lavigne
On the basis of theoretical calculations, the present work suggests that Grubbs II-type complexes are stabilized by a weak π–π* interaction involving an electronic donation from the aryl group of the NHC ligand to the π* (RuC) molecular orbital, which is mainly centered on the carbenic carbon center (pz atomic orbital). This interaction, which could persist in the active catalytic species throughout a metathesis reaction, can be tuned by modulating the electron density in the aryl group.