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Trans-Cis C-Pd-C Rearrangement in Hemichelates


Kinetically unstable heteroleptic trans-bispalladacycles were isolated by using hemichelation. Three structures of trans isomers and five of cis isomers were characterized by X-ray diffraction analysis. The ready trans-to-cis isomerization of such hemichelates that was monitored by variable temperature NMR experiments is facilitated dynamically because the Pd(II) center can preserve its square planar coordination in a rather low lying transition state, which was localized by methods of the density functional theory. This process is not achievable in the isomerization of conventional homoleptic trans-bispalladacycles since it involves the preliminary partial chelate decoordination and an unfavorable high-lying planar trigonal coordinated – or Y-shaped- Pd(II) transition state according to DFT investigations.

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Publication details

The article was received on 10 Mar 2017, accepted on 16 May 2017 and first published on 17 May 2017

Article type: Paper
DOI: 10.1039/C7DT00872D
Citation: Dalton Trans., 2017, Accepted Manuscript
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    Trans-Cis C-Pd-C Rearrangement in Hemichelates

    C. Werlé, S. DOHM, C. Bailly, L. Karmazin, L. Ricard, N. Sieffert, M. pfeffer, A. Hansen, S. Grimme and J. Djukic, Dalton Trans., 2017, Accepted Manuscript , DOI: 10.1039/C7DT00872D

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