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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Veröffentlicht in:Organometallics 2015-02, Vol.34 (3), p.663-668
Hauptverfasser: Credendino, Raffaele, Vignola, Emanuele, Poater, Albert, Callens, Emmanuel, Basset, Jean-Marie, Cavallo, Luigi
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container_issue 3
container_start_page 663
container_title Organometallics
container_volume 34
creator Credendino, Raffaele
Vignola, Emanuele
Poater, Albert
Callens, Emmanuel
Basset, Jean-Marie
Cavallo, Luigi
description 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.
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title Fluxional Behavior of Molecular WMe6 and of Silica Grafted WMe6
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