B<sub>19</sub><sup>−</sup>: An Aromatic Wankel Motor

Jiménez‐Halla, J. Óscar C.; Islas, Rafael; Heine, Thomas; Merino, Gabriel

doi:10.1002/anie.201001275

Cited by 169 publications

(126 citation statements)

References 31 publications

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“…The most reasonables cheme is 12 rhombic 4c-2e s bonds alongt he outerB DR ribbon ( Fig-ure 3a). [47][48][49] People would even argue that the most important contribution to electron delocalization comes from s electrons. It is stressed that this schemei s an approximationb ecause s delocalization is known to be crucial in boron clusters.…”

Section: Computationaldetailsmentioning

confidence: 99%

Nature of Bonding in Bowl‐Like B₃₆ Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location

You

Wang

et al. 2018

Chemistry An Asian Journal

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The bowl-shaped C B cluster with a central hexagon hole is considered an ideal molecular model for low-dimensional boron-based nanosystems. Owing to the electron deficiency of boron, chemical bonding in the B cluster is intriguing, complicated, and has remained elusive despite a couple of papers in the literature. Herein, a bonding analysis is given through canonical molecular orbitals (CMOs) and adaptive natural density partitioning (AdNDP), further aided by natural bond orbital (NBO) analysis and orbital composition calculations. The concerted computational data establish the idea of concentric double π aromaticity for the B cluster, with inner 6π and outer 18π electron counting, which both conform to the (4n+2) Hückel rule. The updated bonding picture differs from existing knowledge of the system. A refined bonding model is also proposed for coronene, of which the B cluster is an inorganic analogue. It is further shown that concentric double π aromaticity in the B cluster is retained and spatially fixed, irrespective of the migration of the hexagonal hole; the latter process changes the system energetically. The hexagonal hole is a destabilizing factor for σ/π CMOs. The central hexagon hole affects substantially fewer CMOs, thus making the bowl-shaped C B cluster the global minimum.

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Section: Computationaldetailsmentioning

confidence: 99%

Nature of Bonding in Bowl‐Like B₃₆ Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location

You

Wang

et al. 2018

Chemistry An Asian Journal

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“…18,[27][28][29][30][31][32] first-principles methods. [28][29][30][31][32] In particular, first-principles molecular dynamics (FPMD) simulations demonstrated that the structural transformation of B 5 fragment between six-and seven-membered rings is an element process in isomerization of the B 40 fullerene. 18 The axially chiral B 39 − fullerenes possess a distinctive structural fluxionality: B 39 − hops between the C 3 and C 2 isomers with low energy barriers during FPMD simulations at 300K.…”

Section: -9mentioning

confidence: 99%

“W-X-M” transformations in isomerization of B39− borospherenes

Gao

Chen

et al. 2016

AIP Advances

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“…Jiménez-Halla et al published the observation of a B 19 − aromatic wankel motor [9]. Internal rotation in B 13 + was studied with chemical bonding analysis [10], and activated with a laser [11].…”

Section: Introductionmentioning

confidence: 99%

Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K

Yang

Ganz

2017

Condensed Matter

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For bulk three-dimensional materials, it is common for the surface to melt at a slightly lower temperature than the bulk. This is known as surface melting, and is typically due to the fact that there are fewer bonds to surface atoms. However, for small clusters, this picture can change. In recent years, there have been investigations of the B 19 and B 19 − clusters, which show striking diffusive behavior as they are heated to 1000 K. We wondered what the effect of substituting a few carbon atoms would be on the properties of these small clusters. To this end, we carried out extensive structural searches and molecular dynamics simulations to study the properties of C 3 B 16 and C 2 B 14 − at elevated temperatures. The ground state structures and lowest energy isomers for these clusters were determined and calculated. The lowest energy structures are two-dimensional with vacancies inside. The C atoms are located in the outer ring in the ground state. At 1400 K, the outer rim containing the carbon atoms has fixed bonding, while the interior atoms are able to diffuse freely. Therefore, both of these clusters display interior melting at 1400 K. This interior melting is explained by the larger bond strength of the rim atoms. Molecular dynamics simulations at 3000 K showed complete melting and we observed a wide variety of configurations in both clusters.

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B₁₉⁻: An Aromatic Wankel Motor

Abstract: The magic roundabout: The B19− cluster behaves like a molecular Wankel engine (see picture) in which the two concentric boron rings rotate in opposite directions. During the rotation the cluster remains planar owing to a marginal rotational energy barrier.

Cited by 169 publications

References 31 publications

Nature of Bonding in Bowl‐Like B₃₆ Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location

Nature of Bonding in Bowl‐Like B₃₆ Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location

“W-X-M” transformations in isomerization of B39− borospherenes

Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K

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B19−: An Aromatic Wankel Motor

Abstract: The magic roundabout: The B19− cluster behaves like a molecular Wankel engine (see picture) in which the two concentric boron rings rotate in opposite directions. During the rotation the cluster remains planar owing to a marginal rotational energy barrier.

Cited by 169 publications

References 31 publications

Nature of Bonding in Bowl‐Like B36 Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location

Nature of Bonding in Bowl‐Like B36 Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location

“W-X-M” transformations in isomerization of B39− borospherenes

Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K

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B₁₉⁻: An Aromatic Wankel Motor

Nature of Bonding in Bowl‐Like B₃₆ Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location

Nature of Bonding in Bowl‐Like B₃₆ Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location