Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based B<sub>8</sub>Al<sub>3</sub><sup>+</sup> Cluster
We studied the boron-based composite cluster B<sub>8</sub>Al<sub>3</sub><sup>+</sup> doped with Al atoms. The global minimum structure of the B<sub>8</sub>Al<sub>3</sub><sup>+</sup> cluster is a three-layer structure, consisting...
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2024-12-01
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| author | Shu-Juan Gao Tan-Lai Yu |
| author_facet | Shu-Juan Gao Tan-Lai Yu |
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| description | We studied the boron-based composite cluster B<sub>8</sub>Al<sub>3</sub><sup>+</sup> doped with Al atoms. The global minimum structure of the B<sub>8</sub>Al<sub>3</sub><sup>+</sup> cluster is a three-layer structure, consisting of three parts: an Al<sub>2</sub> unit, a B<sub>8</sub> ring and an isolated Al atom. Charge calculations analysis shows that the cluster can be expressed as [Al]<sup>+</sup>[B<sub>8</sub>]<sup>2−</sup>[Al<sub>2</sub>]<sup>2+</sup>, has 6π/6σ double aromaticity and follows the (4<i>n</i>+2) Hückel rule. Born–Oppenheimer molecular dynamics (BOMD) simulation shows that the B<sub>8</sub>Al<sub>3</sub><sup>+</sup> cluster has dynamic fluxionality properties. Remarkably, at the single-point coupled cluster singles, doubles and triples (CCSD(T)) level, the energy barrier for intramolecular rotation is merely 0.19 kcal mol<sup>−1</sup>. [B<sub>8</sub>]<sup>2−</sup> molecular wheels have magical 6π/6σ double aromaticity properties, providing a continuous cloud of delocalized electrons, which is a key factor in the dynamic fluxionality of the cluster. The B<sub>8</sub>Al<sub>3</sub><sup>+</sup> cluster provides a new example of dynamic structural fluxionality in molecular systems. |
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| institution | Kabale University |
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| spelling | doaj-art-ae7c71a1e15f47fd9abf42e6ccfe72092024-12-27T14:42:47ZengMDPI AGMolecules1420-30492024-12-012924596110.3390/molecules29245961Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based B<sub>8</sub>Al<sub>3</sub><sup>+</sup> ClusterShu-Juan Gao0Tan-Lai Yu1Department of Chemical and Materials Engineering, Lyuliang University, Lishi 033001, ChinaDepartment of Chemical and Materials Engineering, Lyuliang University, Lishi 033001, ChinaWe studied the boron-based composite cluster B<sub>8</sub>Al<sub>3</sub><sup>+</sup> doped with Al atoms. The global minimum structure of the B<sub>8</sub>Al<sub>3</sub><sup>+</sup> cluster is a three-layer structure, consisting of three parts: an Al<sub>2</sub> unit, a B<sub>8</sub> ring and an isolated Al atom. Charge calculations analysis shows that the cluster can be expressed as [Al]<sup>+</sup>[B<sub>8</sub>]<sup>2−</sup>[Al<sub>2</sub>]<sup>2+</sup>, has 6π/6σ double aromaticity and follows the (4<i>n</i>+2) Hückel rule. Born–Oppenheimer molecular dynamics (BOMD) simulation shows that the B<sub>8</sub>Al<sub>3</sub><sup>+</sup> cluster has dynamic fluxionality properties. Remarkably, at the single-point coupled cluster singles, doubles and triples (CCSD(T)) level, the energy barrier for intramolecular rotation is merely 0.19 kcal mol<sup>−1</sup>. [B<sub>8</sub>]<sup>2−</sup> molecular wheels have magical 6π/6σ double aromaticity properties, providing a continuous cloud of delocalized electrons, which is a key factor in the dynamic fluxionality of the cluster. The B<sub>8</sub>Al<sub>3</sub><sup>+</sup> cluster provides a new example of dynamic structural fluxionality in molecular systems.https://www.mdpi.com/1420-3049/29/24/5961dual π/σ aromaticitydynamic structural fluxionalitychemical bondingtheoretical chemistry |
| spellingShingle | Shu-Juan Gao Tan-Lai Yu Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based B<sub>8</sub>Al<sub>3</sub><sup>+</sup> Cluster Molecules dual π/σ aromaticity dynamic structural fluxionality chemical bonding theoretical chemistry |
| title | Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based B<sub>8</sub>Al<sub>3</sub><sup>+</sup> Cluster |
| title_full | Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based B<sub>8</sub>Al<sub>3</sub><sup>+</sup> Cluster |
| title_fullStr | Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based B<sub>8</sub>Al<sub>3</sub><sup>+</sup> Cluster |
| title_full_unstemmed | Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based B<sub>8</sub>Al<sub>3</sub><sup>+</sup> Cluster |
| title_short | Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based B<sub>8</sub>Al<sub>3</sub><sup>+</sup> Cluster |
| title_sort | chemical bonding and dynamic structural fluxionality of a boron based b sub 8 sub al sub 3 sub sup sup cluster |
| topic | dual π/σ aromaticity dynamic structural fluxionality chemical bonding theoretical chemistry |
| url | https://www.mdpi.com/1420-3049/29/24/5961 |
| work_keys_str_mv | AT shujuangao chemicalbondinganddynamicstructuralfluxionalityofaboronbasedbsub8subalsub3subsupsupcluster AT tanlaiyu chemicalbondinganddynamicstructuralfluxionalityofaboronbasedbsub8subalsub3subsupsupcluster |