Item


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)

American Chemical Society (ACS)

Manager: Ministerio de Econom铆a y Competitividad (Espanya)
Author: Credendino, Raffaele
Vignola, Emanuele
Poater Teixidor, Albert
Callens, Emmanuel
Basset, Jean-Marie
Cavallo, Luigi
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
Document access: http://hdl.handle.net/10256/13287
Language: eng
Publisher: American Chemical Society (ACS)
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1021/om5013192
info:eu-repo/semantics/altIdentifier/issn/0276-7333
info:eu-repo/semantics/altIdentifier/eissn/1520-6041
info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
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

Subjects

Authors