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Structure and Bonding in CE5- (E=Al-Tl) Clusters: Planar Tetracoordinate Carbon versus Pentacoordinate Carbon.

Estefanía RavellSaid JalifeJorge BarrosoMesías Orozco-IcGerardo Hernández-JuárezFiliberto Ortiz-ChiSudip PanJosé Luis CabellosGabriel Merino
Published in: Chemistry, an Asian journal (2018)
The structure, bonding, and stability of clusters with the empirical formula CE5- (E=Al-Tl) have been analyzed by means of high-level computations. The results indicate that, whereas aluminum and gallium clusters have C2v structures with a planar tetracoordinate carbon (ptC), their heavier homologues prefer three-dimensional C4v forms with a pentacoordinate carbon center over the ptC one. The reason for such a preference is a delicate balance between the interaction energy of the fifth E atom with CE4 and the distortion energy. Moreover, bonding analysis shows that the ptC systems can be better described as CE4- , with 17-valence electrons interacting with E. The ptC core in these systems exhibits double aromatic (both σ and π) behavior, but the σ contribution is dominating.
Keyphrases
  • energy transfer
  • high resolution