THE ISOLATION OF THE ICOSAHEDRAL B12H12-2 ION

Pitochelli, Anthony R.; Hawthorne, Frederick M.

doi:10.1021/ja01497a069

Cited by 218 publications

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“…They concluded that the B 12 H 12 structure could be stable only as a di-anion, B 12 H 12 2− , having 13 skeletal bonding orbitals and 12 outward pointing external orbitals. This hypothesis was confirmed later by experimental data, and the structure of B 12 H 12 2− anion was shown to be icosahedral [13]. Unlike 3D cage structures, which are the dominant configurations of boron compounds in the solid state, the pure small boron clusters (n ≤ 40) are found to be two-dimensional (2D) planar or quasi-planar in the gas phase, and the chemical bonding analysis suggests that this planarity is a consequence of π bonding in the cluster forms [9,10].…”

mentioning

confidence: 58%

“…In this circular planar structure, a central boron atom is surrounded by a pentagonal unit, which is directly bonded to the outer B 13 ring. Interestingly, AdNDP (Adaptive Natural Density Partitioning) chemical bonding analysis showed that this cluster is characterized by a unique double π-aromaticity involving ten π-electrons delocalized between the inner pentagon and the outer B 13 ring, similar to the case of cyclodecapentaene, and another two π-electrons delocalized over the central B 6 , and B 30 − anions are also confirmed to be planar [20][21][22][23]. The chemical bonding analysis reveals that the bonding in B 22 − is similar to that in anthracene, and the bonding in B 23 − is analogous to that in phenanthrene.…”

Section: Planar Boron Clustersmentioning

confidence: 99%

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Geometries and Electronic Structures of Boron Clusters: Planar Structures and All-boron Fullerenes

Liu¹

2016

J Apl Theol

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[5]. Thus, they attract the interests of interdisciplinary researchers. A primary task in the research of boron clusters is to find the most stable structures of clusters containing given numbers and types of atoms. In this mini-review, we summarize the geometries and electronic structures of two commonly studied boron clusters, planar boron clusters and all-boron fullerenes. Planar Boron ClustersIn the solid state, boron compounds often adopt threedimensional (3D) structures [6][7][8][9][10]. One heavily studied type is boranes of general form B n H n . Most of the boranes are shown to be cage-like, referred as deltahedra [11]. The representative example is B 12 H 12 2− , which was first theoretically investigated by Longuet-Higgins and Roberts using molecular orbital theory [12]. They concluded that the B 12 H 12 structure could be stable only as a di-anion, B 12 H 12 2− , having 13 skeletal bonding orbitals and 12 outward pointing external orbitals. This hypothesis was confirmed later by experimental data, and the structure of B 12 H 12 2− anion was shown to be icosahedral [13]. Unlike 3D cage structures, which are the dominant configurations of boron compounds in the solid state, the pure small boron clusters (n ≤ 40) are found to be two-dimensional (2D) planar or quasi-planar in the gas phase, and the chemical bonding analysis suggests that this planarity is a consequence of π bonding in the cluster forms [9,10]. The simplest pure boron cluster is the diatomic B 2 , which serves as the first example of unusual chemical bonding in the boron species. On the basis of Hartree-Fock and UMP4 (unrestricted fourth order Møller-Plesset perturbation theory) calculations [14], the next pure boron cluster, B 3 , is shown to exist in cationic or anionic forms with a triangular structure of D 3h symmetry.In 2004, Zubarev et al concluded that pure boron clusters containing up to 15 atoms retain planar or quasi-planar conformation [15]. However, there still remains a strong interest to determine the critical size at which structural transition from 2D to 3D occurs. This, however, is a challenging task due to the complexity of these systems and the existence of a large number of isomers. Such 2D-to-3D structural transition is also strongly affected by the charges of boron clusters. For cationic boron clusters (B n + ), the largest planar or quasi-planar structure was established for n=15, and the transition from planar to cylindrical structure takes place for B 16 + [16]. Combining experiment (photoelectron spectroscopy) with computational studies (global minimum search), Kiran et al [17]found that the neutral B 20 cluster undergoes a 2D-to-3D structural transition, resulting in formation of a stable double-ring tubular structure with a diameter of 5.2 Å (Figure 1). The tubular structure was considered as the embryo of the thinnest single-walled boron nanotubes.However, the upper limit for the B n − anionic clusters still remains an open question. Through a joint study of photoelectron spectroscopy and ab initio computatio...

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confidence: 58%

Section: Planar Boron Clustersmentioning

confidence: 99%

Geometries and Electronic Structures of Boron Clusters: Planar Structures and All-boron Fullerenes

Liu¹

2016

J Apl Theol

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“…32 ) and 7 (ref. 33 ) were the first syntheses of the closo-skeleton which involved borane insertion 34 or amine-induced dehydrogenation 35 reactions, respectively.…”

Section: Preparation Of the Parent Clustersmentioning

confidence: 99%

Four Decades of Organic Chemistry of closo-Boranes: A Synthetic Toolbox for Constructing Liquid Crystal Materials. A Review

Kaszyński

1999

Collect. Czech. Chem. Commun.

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Introduction and transformations of organic functional groups to ten- and twelve-vertex closo-boranes and heteroboranes is reviewed in the context of preparation of liquid crystalline compounds. The review, containing 198 references, is designed as a synthetic manual for materials chemists and focuses on methods for engineering molecules with elongated shapes and variable dipole moments. Several underdeveloped aspects of closo-borane chemistry are identified.

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“…We have chosen the icosahedral groups because of the interest in them in many fields: electronic (Boyle, 1972) and vibrational (Boyle & Parker, 1980) properties of molecules, coupling coefficients (Fowler & 0108-7673/93/030569-04506.00 Ceulemans, 1985), tile Jahn-Teller effect (Ceulemans & Fowler, 1989, 1990, inorganic (Pitochelli & Hawthorne, 1960) and biological molecules (Litvin, 1975), and quasicrystals (Schechtman, Blech¢ Gratias & Cahn, 1984;Jaric, 1988). Recently, Litvin (1991 ) tabulated many of the basic group-theoretical properties of the icosahedral point groups.…”

Section: Introductionmentioning

confidence: 99%

How to obtain easily the induced representations of point groups: the icosahedral point groups

Billiet¹

1993

Acta Cryst Sect A

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THE ISOLATION OF THE ICOSAHEDRAL B₁₂H₁₂^-2 ION

Cited by 218 publications

References 0 publications

Geometries and Electronic Structures of Boron Clusters: Planar Structures and All-boron Fullerenes

Geometries and Electronic Structures of Boron Clusters: Planar Structures and All-boron Fullerenes

Four Decades of Organic Chemistry of closo-Boranes: A Synthetic Toolbox for Constructing Liquid Crystal Materials. A Review

How to obtain easily the induced representations of point groups: the icosahedral point groups

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