Evolving patterns in boron cluster chemistry

Fox, Mark A.; Wade, K.

doi:10.1351/pac200375091315

Cited by 75 publications

(50 citation statements)

References 2 publications

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“…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].…”

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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[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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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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“…On the other hand a movement from one member to the next member of the same family( similar to a group in the periodic Table 1 and these are presented in Table 5. Table 3, is cited widely in form of shapes 5 and is partially presented in Fig. 1.…”

Section: Analysis Of K 1 Valuesmentioning

confidence: 99%

Numerical Sequence of Borane Series

Kiremire¹

2014

Orient. J. Chem

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A table of hydroborane families has been created. The table links boranes of different families(homologous series) and members of the same family based on k number. The table is useful deducing straight away whether a borane( molecular formula) is closo, nido or arachno or something else. The table also indicates that boranes are formed according to natural periodic function (arithmetical progression). The empirical formula utilized is extremely versatile, simple and based on the principle of Nobel gas configuration. It could be used in both simple and complex boranes and carboranes. The closo members which portray characteristic shapes also have characteristic k 1 numbers.

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“…Borane molecules and ions have fastinated scientists for a long time since the beginning of 20 th century [1][2] . Unlike hydrocarbons, boranes do not occur in nature, that is, they are generated synthetically 3 .…”

Section: Introductionmentioning

confidence: 99%

Numerical Assignment of Shapes And Symmetries of Borane Molecules and Ions

Kiremire¹,

Likius²,

Hishimone³

2014

Orient. J. Chem

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The borane chemistry has continued to expand since the beginning of the twentieth century. It has deeply penetrated into the other fields such as organic chemistry, inorganic chemistry, organometallic chemistry, catalysis, and medicinal fields. Yet some of the average chemists or chemists at an undergraduate or even postgraduate levels find it a challenge to explain the structures of simple boranes. In this article, we present an empirical formula that can be utilized to deduce geometrical shapes of simplesboranes. The formula is so versatile as to be applied to deduce the Lewis structures of simple molecules and ions, inorganic clusters of main group elements, the carbonyl clusters of transition metal complexes as well as carboranes symmetries and hydrocarbons. In the case of hydrocarbons, it is useful in generating isomers of a given hydrocarbon. It is hoped that the formula will be extended to explain the structures or shapes and symmetries of large clusters and to systems which may not obey the octet or eighteen electron rule.

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Evolving patterns in boron cluster chemistry

Cited by 75 publications

References 2 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

Numerical Sequence of Borane Series

Numerical Assignment of Shapes And Symmetries of Borane Molecules and Ions

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