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Issue 1, 2017
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Planar pentacoordinate carbon atoms embedded in a metallocene framework

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Abstract

Viable planar pentacoordinate carbon (ppC) systems with a ppC bonded to a transition metal and embedded in a metallocene framework are reported. Our detailed global minima search shows that CAl4MX2 (M = Zr and Hf; X = F–I and C5H5) clusters with ppCs are appropriate candidates for experimental realization in the gas phase. The fulfillment of the 18 electron rule and electron delocalization is found to be crucial for the stabilization of these ppC arrangements.

Graphical abstract: Planar pentacoordinate carbon atoms embedded in a metallocene framework

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Publication details

The article was received on 13 Oct 2016, accepted on 29 Nov 2016 and first published on 29 Nov 2016


Article type: Communication
DOI: 10.1039/C6CC08273D
Chem. Commun., 2017,53, 138-141

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    Planar pentacoordinate carbon atoms embedded in a metallocene framework

    Z. Cui, V. Vassilev-Galindo, J. Luis Cabellos, E. Osorio, M. Orozco, S. Pan, Y. Ding and G. Merino, Chem. Commun., 2017, 53, 138
    DOI: 10.1039/C6CC08273D

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