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| Ministerio de Econom铆a y Competitividad (Espanya) | |
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Credendino, Raffaele
Vignola, Emanuele Poater Teixidor, Albert Callens, Emmanuel Basset, Jean Marie Cavallo, Luigi |
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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) |
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| http://hdl.handle.net/2072/298686 | |
| eng | |
| American Chemical Society (ACS) | |
| Tots els drets reservats | |
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Funcional de densitat, Teoria del
Density functionals Compostos organomet脿l路lics Organometallic compounds |
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| Fluxional behavior of molecular WMe6 and of silica grafted WMe6 | |
| info:eu-repo/semantics/article | |
| Recercat |
