Issue 24, 2019

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
06 Feb 2019
Accepted
23 May 2019
First published
23 May 2019

Phys. Chem. Chem. Phys., 2019,21, 13030-13039

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

L. V. Duong, D. T. T. Mai, M. P. Pham-Ho and M. T. Nguyen, Phys. Chem. Chem. Phys., 2019, 21, 13030 DOI: 10.1039/C9CP00737G

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