| Autor: |
Duong LV; Laboratory of Molecular Science and Nanomaterials, Institute for Computational Science and Technology (ICST), Quang Trung Software City, Ho Chi Minh City, Vietnam. long.dv@isct.org.vn., Mai DTT, Pham-Ho MP, Nguyen MT |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2019 Jun 28; Vol. 21 (24), pp. 13030-13039. Date of Electronic Publication: 2019 Jun 06. |
| DOI: |
10.1039/c9cp00737g |
| Abstrakt: |
We analyze the thermodynamic stability of some small elongated boron clusters and confirm the relationship between their planarity and their inherent electron configuration […σ 2(n+1) π 1 2(n+1) π 2 2n ]. 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 B 10 2-/0/2+ clusters are doubly σ and π aromatic, singly π aromatic, and doubly σ and π antiaromatic, respectively. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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