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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 silica. Low-energy turnstile rotations are instead operative for all considered species, correlating the experimental values found in solid-state NMR

A.P. thanks the Spanish MINECO for a Ramo虂n y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)

漏 Organometallics, 2015, vol. 34, n煤m. 3, p. 663-668

American Chemical Society (ACS)

Author: Credendino, Raffaele
Vignola, Emanuele
Poater Teixidor, Albert
Callens, Emmanuel
Basset, Jean Marie
Cavallo, Luigi
Date: 2015 February 9
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
A.P. thanks the Spanish MINECO for a Ramo虂n y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)
Format: application/pdf
ISSN: 0276-7333 (versi贸 paper)
1520-6041 (versi贸 electr貌nica)
Document access: http://hdl.handle.net/10256/13287
Language: eng
Publisher: American Chemical Society (ACS)
Collection: MINECO/PN 2012-2015/RYC-2009-05226
Reproducci贸 digital del document publicat a: http://dx.doi.org/10.1021/om5013192
Articles publicats (D-Q)
info:eu-repo/grantAgreement/EC/FP7/293900
Is part of: 漏 Organometallics, 2015, vol. 34, n煤m. 3, p. 663-668
Rights: Tots els drets reservats
Subject: Funcional de densitat, Teoria del
Density functionals
Compostos organomet脿l路lics
Organometallic compounds
Title: Fluxional behavior of molecular WMe6 and of silica grafted WMe6
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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