Fluxional Behavior of Molecular WMe6 and of Silica Grafted WMe6

Fluxional Behavior of Molecular WMe6 and of Silica Grafted WMe6

Using DFT methods we describe the fluxional behavior of mono-, bi-, and tripodal W(CH3)6 species grafted on partially dehydroxylated silica. Our results show that the umbrella inversion mechanism described to explain the fluxionality of the parent W(CH3)6 molecule is not operative after grafting on...

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Bibliographic Details
Published in:Organometallics Vol. 34; no. 3; pp. 663 - 668
Main Authors: Credendino, Raffaele, Vignola, Emanuele, Poater, Albert, Callens, Emmanuel, Basset, Jean-Marie, Cavallo, Luigi
Format: Journal Article
Language:English
Published: American Chemical Society 09-02-2015
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Summary:Using DFT methods we describe the fluxional behavior of mono-, bi-, and tripodal W(CH3)6 species grafted on partially dehydroxylated silica. Our results show that the umbrella inversion mechanism described to explain the fluxionality of the parent W(CH3)6 molecule is not operative after grafting on silica. Low-energy turnstile rotations are instead operative for all considered species, correlating the experimental values found in solid-state NMR.
ISSN:0276-7333
1520-6041
DOI:10.1021/om5013192