Fluxional Boron Clusters: From Theory to Reality

Pan, Sudip; Barroso, Jorge; Jalife, Said; Heine, Thomas; Asmis, Knut R.

doi:10.1021/acs.accounts.9b00336

Cited by 90 publications

(81 citation statements)

References 76 publications

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“…This observation is in accordance with previously reported findings. [21,48,49] The double ring 1 is confirmed to be the global minimum for the neutral 24 boron clusters in accordance with previous findings. [26] The neutral quasi-planar clusters 2 and 4 and the bowl cluster 3 are , respectively, at 0.9, 1.0 and 1.7 eV at M06-2X (1.3, 1.4 and 1.7 eV at PBE) above 1.…”

Section: Introductionsupporting

confidence: 90%

Structure, stability and bonding of the leapfrogB₂₄⁰^,±1,±2

et al. 2020

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Two new structural motifs of the B 24 clusters are constructed by use of the leapfrog transformation. The resulting leapfrog B 24 has either a bowl shape with a square vacancy or a quasi-planar 2D close-packed triangular boron sheet. The neutral and ionic forms of the latter are found to be more stable than their homologous leapfrog bowl clusters, with the exception of the dicationic B 24 +2. While the leapfrog isomer is less stable than the tubular double ring in the neutral state, it becomes competitive in some ionic states. The nucleus independent chemical shift, electron localization function, ring current maps and the electronic structure of leapfrog B 24 clusters reveal them to behave as aromatics.

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Section: Introductionsupporting

confidence: 90%

Structure, stability and bonding of the leapfrogB₂₄⁰^,±1,±2

et al. 2020

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“…The electron deficiency of boron leads to unusual structures and bonding in bulk boron, 1 boron compounds, [2][3][4] and sizeselected boron clusters. [5][6][7][8] One interesting emerging property that has been recognized in recent years is the "metallomimetic" property of boron, 9 manifested most dramatically in a stable borylene dicarbonyl complex, in which two CO ligands are coordinated to a monovalent boron via donor-acceptor bonds. 10 The formation of carbonyl complexes is one of the most prototypical chemical properties of transition metals, because of their partially filled d-shells.…”

Section: Introductionmentioning

confidence: 99%

Transition-metal-like bonding behaviors of a boron atom in a boron-cluster boronyl complex [(η⁷-B₇)-B-BO]⁻

et al. 2021

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“…Therefore, the high CN values is most likely to occur in actinides. Moreover, despite continuing and burgeoning interest in metal-boron clusters in recent years, 15,[29][30][31][32][33][34] investigations of f-block elements doping metallo-borane complexes, and their bonding chemistry remain relatively less explored, especially metal-centered borometallic would greatly extend the chemistry of boron clusters and results in unprecedented structures and novel chemical bonding, giving rise to the large coordination number in a molecular complex. Thus, that actinide-boron clusters providing unlimited opportunities to discover new structures and bonding, as well as the field of f-element-doped boron clusters and acting as rich area of scientific research still full of surprises and unexpected results, opens up another new avenue of investigation.…”

Section: Introductionmentioning

confidence: 99%