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Grande-Aztatzi R, Cabellos JL, Islas R, et al. Planar pentacoordinate carbons in CBe5(4-) derivatives. Phys Chem Chem Phys. 2015;17(6):4620-4doi: 10.1039/c4cp05659k.
Grande-Aztatzi, R., Cabellos, J. L., Islas, R., Infante, I., Mercero, J. M., Restrepo, A., & Merino, G. (2015). Planar pentacoordinate carbons in CBe5(4-) derivatives. Physical chemistry chemical physics : PCCP, 17(6), 4620-4. https://doi.org/10.1039/c4cp05659k
Grande-Aztatzi, Rafael, et al. "Planar pentacoordinate carbons in CBe5(4-) derivatives." Physical chemistry chemical physics : PCCP vol. 17,6 (2015): 4620-4. doi: https://doi.org/10.1039/c4cp05659k
Grande-Aztatzi R, Cabellos JL, Islas R, Infante I, Mercero JM, Restrepo A, Merino G. Planar pentacoordinate carbons in CBe5(4-) derivatives. Phys Chem Chem Phys. 2015 Feb 14;17(6):4620-4. doi: 10.1039/c4cp05659k. PMID: 25585940.
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Phys Chem Chem Phys. 2015 Feb 14;17(6):4620-4. doi: 10.1039/c4cp05659k.

Planar pentacoordinate carbons in CBe5(4-) derivatives.

Physical chemistry chemical physics : PCCP

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

Affiliations

  1. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Km. 6 Antigua Carretera a Progreso, A.P. 73, Cordemex, Mérida 97310, Yucatán, México. [email protected].

PMID: 25585940 DOI: 10.1039/c4cp05659k

Abstract

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.

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