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Issue 25, 2017
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transcis C–Pd–C rearrangement in hemichelates

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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.

Graphical abstract: trans–cis C–Pd–C rearrangement in hemichelates

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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., 2017,46, 8125-8137
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    transcis 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, 46, 8125
    DOI: 10.1039/C7DT00872D

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