Fluxional behavior of molecular WMe6 and of silica grafted WMe6

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

doi:10.1021/om5013192

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 journal › Article › peer-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 language	English (US)
Pages (from-to)	663-668
Number of pages	6
Journal	Organometallics
Volume	34
Issue number	3
DOIs	https://doi.org/10.1021/om5013192
State	Published - Jan 21 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: A.P. thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). L.C. thanks the ENEA (www.enea.it) and the HPC team for support and for use of ENEA-GRID and the HPC facilities CRESCO (www.cresco.enea.it) Portici (Naples), Italy. Research published in this article was supported by the King Abdullah University of Science and Technology.

ASJC Scopus subject areas

Organic Chemistry
Physical and Theoretical Chemistry
Inorganic Chemistry

Access to Document

10.1021/om5013192

Cite this

@article{5b711e09da02452e8b0b1e8e1ffaf1a9,

title = "Fluxional behavior of molecular WMe6 and of silica grafted WMe6",

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.",

author = "Raffaele Credendino and Emanuele Vignola and Albert Poater and Emmanuel Callens and Jean-Marie Basset and Luigi Cavallo",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: A.P. thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). L.C. thanks the ENEA (www.enea.it) and the HPC team for support and for use of ENEA-GRID and the HPC facilities CRESCO (www.cresco.enea.it) Portici (Naples), Italy. Research published in this article was supported by the King Abdullah University of Science and Technology.",

year = "2015",

month = jan,

day = "21",

doi = "10.1021/om5013192",

language = "English (US)",

volume = "34",

pages = "663--668",

journal = "Organometallics",

issn = "0276-7333",

publisher = "American Chemical Society",

number = "3",

}

TY - JOUR

T1 - Fluxional behavior of molecular WMe6 and of silica grafted WMe6

AU - Credendino, Raffaele

AU - Vignola, Emanuele

AU - Poater, Albert

AU - Callens, Emmanuel

AU - Basset, Jean-Marie

AU - Cavallo, Luigi

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: A.P. thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). L.C. thanks the ENEA (www.enea.it) and the HPC team for support and for use of ENEA-GRID and the HPC facilities CRESCO (www.cresco.enea.it) Portici (Naples), Italy. Research published in this article was supported by the King Abdullah University of Science and Technology.

PY - 2015/1/21

Y1 - 2015/1/21

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/564050

UR - https://pubs.acs.org/doi/10.1021/om5013192

UR - http://www.scopus.com/inward/record.url?scp=84922683917&partnerID=8YFLogxK

U2 - 10.1021/om5013192

DO - 10.1021/om5013192

M3 - Article

SN - 0276-7333

VL - 34

SP - 663

EP - 668

JO - Organometallics

JF - Organometallics

IS - 3

ER -

Fluxional behavior of molecular WMe6 and of silica grafted WMe6

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this