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An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR and Density Functional Theory Calculations

O’Keefe, Christopher A.; Johnston, Karen E.; Sutter, Kiplangat; Autschbach, Jochen; Gauvin, Régis; Trébosc, Julien; Delevoye, Laurent; Popoff, Nicolas; Taoufik, Mostafa; Oudatchin, Konstantin; Schurko, Robert W.

An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR and Density Functional Theory Calculations Thumbnail


Authors

Christopher A. O’Keefe

Kiplangat Sutter

Jochen Autschbach

Régis Gauvin

Julien Trébosc

Laurent Delevoye

Nicolas Popoff

Mostafa Taoufik

Konstantin Oudatchin

Robert W. Schurko



Abstract

35Cl solid state NMR (SSNMR), in tandem with 35Cl NQR and density functional theory calculations, was used to characterize chlorine ligands in a series of transition-metal complexes exhibiting structural motifs common to organometallic catalysts. The differentiation of the various chlorine environments was possible, and insight into the origins of the 35Cl electric field gradient tensor parameters was provided. The applicability of 35Cl SSNMR to the study of surface supported transition-metal complexes was demonstrated, validating the use of this technique in the characterization of heterogeneous catalysts.

Citation

O’Keefe, C. A., Johnston, K. E., Sutter, K., Autschbach, J., Gauvin, R., Trébosc, J., …Schurko, R. W. (2014). An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR and Density Functional Theory Calculations. Inorganic Chemistry, 53(18), 9581-9597. https://doi.org/10.1021/ic501004u

Journal Article Type Article
Acceptance Date Aug 5, 2014
Online Publication Date Aug 27, 2014
Publication Date Aug 27, 2014
Deposit Date Sep 30, 2016
Publicly Available Date Aug 28, 2018
Journal Inorganic Chemistry
Print ISSN 0020-1669
Electronic ISSN 1520-510X
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 53
Issue 18
Pages 9581-9597
DOI https://doi.org/10.1021/ic501004u

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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic chemistry copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/ic501004u





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