Planar pentacoordinate carbons in CBe5(4-) derivatives

Rafael Grande-Aztatzi, José Luis Cabellos, Rafael Islas, Ivan Infante, José M Mercero, Albeiro Restrepo, Gabriel Merino

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The potential energy surfaces of a series of clusters with formula CBe5Lin(n-4) (n = 1 to 5) have been systematically explored. Our computations show that the lithium cations preserve the CBe5(4-) 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 CBe5Lin(n-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.

Original languageEnglish
Pages (from-to)4620-4624
Number of pages5
JournalPhysical Chemistry Chemical Physics - PCCP
Issue number6
Publication statusPublished - 14 Feb 2015


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