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.

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
• Public URL: https://durham-repository.worktribe.com/output/1375282