Boron oxide B5O6 and B5O6− clusters with a hexagonal B3O3 ring: Overturn of potential energy landscapes by one electron

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115021

Da-Zhi Li , Qiu-Hong Xu , He Bian , Shu-Juan Gao , Li-Juan Zhang , Ling Pei , Hua-Jin Zhai

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Abstract

Boron oxide clusters feature novel structures and nonclassical chemical bonding, owing to the electron deficiency of boron. We report on a quantum chemical study on structural, electronic, and bonding properties of B₅O₆ and B₅O₆⁻ clusters through global-minimum (GM) searches and electronic structure calculations. The neutral B₅O₆ cluster is shown to assume a GM structure composed of a boroxol core, a terminal boronyl, and a terminal BO₂ group, which differs distinctly from anion GM B₅O₆⁻ cluster. The latter has a boroxol core and three terminal ligands: two boronyls and one O⁻ unit. One electron completely overturns the potential energy surfaces of the present system, which is governed by the nature of frontier molecular orbitals in two types of structures. As a consequence, one electron can make a difference by as much as 2 − 3 eV. The structural transformation is also elucidated using a proposed possible mechanism of boronyl ligand migration.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.