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A theoretical approach to the role of different types of electrons in planar elongated boron clusters

Journal Contribution - Journal Article

We analyze the thermodynamic stability of some small elongated boron clusters and confirm the relationship between their planarity and their inherent electron configuration […σ2(n+1)π12(n+1)π22n]. Delocalized σ electrons in an elongated bare boron cluster and 2c-2e C-H bonds in a corresponding elongated hydrocarbon play a vital role in maintaining their planar structure. Through the eigenstates derived from a model of a particle moving in a rectangle, the rectangle model, our study suggests that the larger planar elongated boron clusters are not thermodynamically stable. A partition of the electron densities which is consistent with the electron count, points out that the dianionic, neutral and dicationic B102-/0/2+ clusters are doubly σ and π aromatic, singly π aromatic, and doubly σ and π antiaromatic, respectively.
Journal: Physical Chemistry Chemical Physics
ISSN: 1463-9076
Issue: 24
Volume: 21
Pages: 13030 - 13039
Number of pages: 10
Publication year:2019