From a Möbius-aromatic interlocked Mn2B10H10 wheel to the metal-doped boranaphthalenes M2@B10H8 and M2B5 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies

Ghorai, Sagar; Jemmis, Eluvathingal D.

doi:10.1039/d2sc02244c

Cited by 3 publications

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“…The third domain in the structural variations of boron is the recently discovered flat borophenes and other variants of 2D-allotropes. − Variations of such flat structures appeared also in solution − and gas phase. − In fact, the name borophene is first suggested for the structure of B 36 generated in the gas phase . The electron count in the extended 2D structures of borophenes and their connection to graphene via MgB 2 is well established. − In borophene, the graphenic electron count is brought back if one boron atom is removed for each nine boron atom, resulting in a hexagonal hole for every nine boron atom: a hexagonal hole density (HD) of 1/9.…”

Section: Introductionmentioning

confidence: 99%

An Extended Rudolph Diagram: B₃H₅ and B₃H₆⁺ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

Chaliha,

Perumalla,

Yadav

et al. 2024

Inorg. Chem.

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The structural chemistry of boron goes beyond the sp, sp 2 , and sp 3 hybridization paradigms of carbon chemistry. We relate the apparently unconnected polyhedral boranes and 3D allotropes on the one hand and 2D clusters, borophenes, and multilayer borophenes on the other hand, through an extended Rudolph diagram. Allboron equivalents of cyclopropenium cation viz the flat B 3 H 5 and the nonplanar B 3 H 6 + constitute the missing links. The nonplanar B 3 H 6 + (C 3v ) is the starting point for construction of polyhedral boranes; e.g., fusion of two of them leads to octahedral B 6 H 6 2−. On the other hand, planar B 3 H 6 + and B 3 H 5 relate to borophenes with hexagonal holes. These borophene sheets can be further stacked with diverse interlayer BB bonds, ranging from bilayers to infinite layers. The tendency to achieve electron sufficiency as in the parent C 3 H 3 + dictates the preference for hexagonal holes in the constituent layers and the interlayer bonds between them in multilayer borophenes. The design principles and theoretical validations for the formation of multilayer borophenes are also presented, indicating the variety and complexities involved.

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Section: Introductionmentioning

confidence: 99%

An Extended Rudolph Diagram: B₃H₅ and B₃H₆⁺ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

Chaliha,

Perumalla,

Yadav

et al. 2024

Inorg. Chem.

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“…[21][22][23][24][25][26] Among which, 2D planar hypercoordinate metal-boride candidates, which consist of edge-sharing M©B n wheels with hypercoordinate M atoms located at the center of n-membered B rings, have been proved to hold promise in stabilizing 2D magnetism due to the fact that intrinsic magnetic coupling is induced by unpaired d or f electrons. [27][28][29][30] For example, the α-FeB 3 monolayer composed of Fe©B 6 wheels exhibits out-of-plane ferromagnetism with a Curie temperature (T C ) of 480 K and its magnetic anisotropy energy (MAE) is nearly six-times larger (4.13 meV per Fe) than that of 2D CrI 3 and Fe 3 GeTe 2 . 28 The MnB 9 monolayer formed of Mn©B 9 wheels shows room-temperature ferromagnetism (T C = 240 K) and a large perpendicular MAE (180 µeV per Mn).…”

Section: Introductionmentioning

confidence: 99%

TMB₁₂: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications

Yao

Liu

et al. 2023

Nanoscale

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Small Ring Molecules Comprising 3–6 Boron Atoms: An Account on Synthesis, Structure, and Orbital Engineering

Kar,

Bairagi,

Joshi

et al. 2024

Acc. Chem. Res.

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Metrics & MoreArticle Recommendations CONSPECTUS: Unlike carbon, boron does not usually form ring compounds due to its electron-deficiency-driven affinity toward polyhedral geometries. The polyhedral boranes having closo-, nido-, arachno-, or hypho-shapes can be structurally and electronically correlated using various electron counting rules developed by Wade, Mingos, and one of us. However, in the last few decades, boron chemistry progressed significantly toward ring systems. In this regard, three of our research groups have made significant contributions to the development of boron ring molecules through different synthetic approaches. While the Ghosh group generally starts from transition metal (TM) stabilized boron species, the Himmel group typically starts from electron-deficient TM-free boron ring compounds. On the other hand, the Jemmis group studies boron rings and their analogous structures computationally and develops electron counting rules to describe them. Over the past few years, through different synthetic approaches, several boron ring molecules have been prepared by our research groups and others. Recently, the Ghosh group has reported the synthesis of an almost planar B 6 -ring that is stabilized by a TM template.Similarly, the B 3 -, B 4 -, and B 5 -rings have also been stabilized in the coordination spheres of early and late TMs. The recent work of Himmel has uncovered some remarkable diversity in the structures and bonding of B 3 and B 4 rings, along with their redox reactions. The well-known hydrocarbon analogues of these borane rings, i.e., two-dimensional aromatic compounds [C 3 H 3 ] + , [C 5 H 5 ] − , [C 6 H 6 ], etc., are governed by Huckel's (4n + 2) π-electron rule. However, planar or nearly planar borane rings are not seriously thought of as achievable targets. One of the reasons for this is the influence of the Rudolph diagram in the thought process of chemists that the nido-and arachno-structures generated from closo-polyhedral boranes must also be three-dimensional (3D) fragments. However, this is not the only possibility. Flat arachno-and nido-boranes reminiscent of their organic counterparts follow from an equivalent of the Rudolph diagram. Therefore, this Account is very much necessary for the boron community, in particular, to design and synthesize 3−6 membered boron rings or beyond. This Account aims to highlight significant ongoing experimental and theoretical results in this area from our groups, in addition to relevant works from other groups wherever appropriate. This will also bring into focus various ways in which the flat B n -systems can be stabilized, such as the utilization of TM or main group caps, utilization of various Lewis bases, edge-condensation of small rings, control over the electron count, and orbital engineering.

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From a Möbius-aromatic interlocked Mn₂B₁₀H₁₀ wheel to the metal-doped boranaphthalenes M₂@B₁₀H₈ and M₂B₅ 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies

Abstract: The design of (1) Möbius aromatic interlocked boron wheel Mn2B10H10, (2) Hückel aromatic boron analogs of naphthalene (M2@B10H8; M = Mn and Fe), and (3) metal boride monolayers (FeB5 and Fe2B5), creating a molecules to materials continuum.

Cited by 3 publications

References 88 publications

An Extended Rudolph Diagram: B₃H₅ and B₃H₆⁺ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

An Extended Rudolph Diagram: B₃H₅ and B₃H₆⁺ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

TMB₁₂: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications

Small Ring Molecules Comprising 3–6 Boron Atoms: An Account on Synthesis, Structure, and Orbital Engineering

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From a Möbius-aromatic interlocked Mn2B10H10 wheel to the metal-doped boranaphthalenes M2@B10H8 and M2B5 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies

Abstract: The design of (1) Möbius aromatic interlocked boron wheel Mn2B10H10, (2) Hückel aromatic boron analogs of naphthalene (M2@B10H8; M = Mn and Fe), and (3) metal boride monolayers (FeB5 and Fe2B5), creating a molecules to materials continuum.

Cited by 3 publications

References 88 publications

An Extended Rudolph Diagram: B3H5 and B3H6+ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

An Extended Rudolph Diagram: B3H5 and B3H6+ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

TMB12: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications

Small Ring Molecules Comprising 3–6 Boron Atoms: An Account on Synthesis, Structure, and Orbital Engineering

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From a Möbius-aromatic interlocked Mn₂B₁₀H₁₀ wheel to the metal-doped boranaphthalenes M₂@B₁₀H₈ and M₂B₅ 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies

An Extended Rudolph Diagram: B₃H₅ and B₃H₆⁺ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

An Extended Rudolph Diagram: B₃H₅ and B₃H₆⁺ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

TMB₁₂: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications