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A theoretical approach to the role of different types of electrons in planar elongated boron clusters†
Long Van Duong,Dang Thi Tuyet Mai,My Phuong Pham-Ho
Physical Chemistry Chemical Physics Pub Date : 05/23/2019 00:00:00 , DOI:10.1039/C9CP00737G
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
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