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Issue 6, 2015
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Planar pentacoordinate carbons in CBe54− derivatives

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Abstract

The potential energy surfaces of a series of clusters with formula CBe5Linn−4 (n = 1 to 5) have been systematically explored. Our computations show that the lithium cations preserve the CBe54− pentagon, such that the global minimum structure for these series of clusters has a planar pentacoordinate carbon (ppC) atom. The systems are primarily connected via a network of multicenter σ-bonds, in which the C atom acts as σ-acceptor and this acceptance of charge is balanced by the donation of the 2pz electrons to the π-cloud. The induced magnetic field analysis suggests that the clusters with formula CBe5Linn−4 (n = 1 to 5) are fully delocalized. The fact that these ppC-containing clusters are the lowest-energy forms on the corresponding potential energy surfaces raises expectations that these species can be prepared experimentally in the gas phase.

Graphical abstract: Planar pentacoordinate carbons in CBe54− derivatives

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The article was received on 04 Dec 2014, accepted on 06 Jan 2015 and first published on 07 Jan 2015


Article type: Paper
DOI: 10.1039/C4CP05659K
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Phys. Chem. Chem. Phys., 2015,17, 4620-4624

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    Planar pentacoordinate carbons in CBe54− derivatives

    R. Grande-Aztatzi, J. L. Cabellos, R. Islas, I. Infante, J. M. Mercero, A. Restrepo and G. Merino, Phys. Chem. Chem. Phys., 2015, 17, 4620
    DOI: 10.1039/C4CP05659K

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