Fluxional behavior of molecular WMe6 and of silica grafted WMe6

Raffaele Credendino, Emanuele Vignola, Albert Poater, Emmanuel Callens, Jean-Marie Basset, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

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.
Original languageEnglish (US)
Pages (from-to)663-668
Number of pages6
JournalOrganometallics
Volume34
Issue number3
DOIs
StatePublished - Jan 21 2015

ASJC Scopus subject areas

  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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