The First Barium–Carborate Complex: Synthesis and Structural Investigation

Westerhausen, Matthias; Gückel, Christian; Schneiderbauer, Stefan; Nöth, Heinrich; Hosmane, Narayan S.

doi:10.1002/1521-3773(20010518)40:10<1902::aid-anie1902>3.3.co;2-m

Cited by 6 publications

(6 citation statements)

References 7 publications

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“…The isolated monomers and complexes were fully optimized at the MP2/6-311++G(2d,2p) theoretical level. [22][23][24][25][26] For all the optimized structures, frequency calculations were performed to determine that all complexes are in their equilibrium structures. The counterpoise approach designed by Bernardi and his co-workers was performed to correct the values of the interaction energies in light of the basis set superposition error (BSSE).…”

Section: Computationalmentioning

confidence: 99%

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

Zare

Zabardasti

2017

J Chem Sci

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Quantum chemical calculations at the MP2/6-311++G(2d,2p) level of theory were used to examine the complexes resulting from the interactions between C 4 B 2 H 6 and HY Lewis bases (HY = NH 3 , H 2 O, and CH 3 OH molecules). Four different directional geometries could be obtained for C 4 B 2 H 6-HY complexes.The complexes with conformation A had (B11-H12• • • H-Y) dihydrogen bond and C-H meta. . .YH hydrogen bond interactions. In structure B, HY from the pentagonal basal plane interacted with carborane molecule. In conformation C, HY had DHB and HB interactions with peripheral B-H and C-H ortho bonds of the carborane backbone. Finally, conformation D had only hydrogen bond interaction between HY with C-H meta bonds of the C 4 B 2 H 6. Among all the complexes resulting from the interaction of HY with C 4 B 2 H 6 , the greatest interaction energy belonged to the complexes with configurations B. The Bader's Quantum Theory of Atoms in Molecules (QTAIM) was used to analyze the optimized complexes. Molecular electrostatic potentials (MEP), vibrational frequencies and molecular energies (HOMO and LUMO) were also calculated for these clusters.

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Section: Computationalmentioning

confidence: 99%

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

Zare

Zabardasti

2017

J Chem Sci

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“…The barium−carborane complex is known only in the small-cage system. The baracarborane 1-[Ba(THF) 2 (4,5-(μ-H) 2 -2,3-(SiMe 3 ) 2 -C 2 B 4 H 5 )]-2,3-(SiMe 3 ) 2 C 2 B 4 H 5 was synthesized in almost quantitative yield by the reaction of tetrakis(tetrahydrofuran)barium tetrakis[tris(trimethylsilylmethyl)zincate] with 2,3-bis(trimethylsilyl)-2,3-dicarba- nido- hexaborane in THF . The crystal structure is that of a [(THF) 2 Ba(2,3-(SiMe 3 ) 2 -2,3-C 2 B 4 H 5 ) 2 ] 2 dimer in which the THF-solvated barium is coordinated above the C 2 B 3 face of one carborane and is bonded to another by two Ba−H−B bonds.…”

Section: Metallacarboranes Of Main-group Elementsmentioning

confidence: 99%

Evolution of C₂B₄Carborane Chemistry: from Early Years to the Present

Hosmane

Maguire

2005

Organometallics

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A review of the chemistry of polyhedral cluster complexes in which s-, p-, d- and f-block metals are incorporated mainly into C cage -trimethylsilyl-substituted C2B4 carborane cages is presented. While the main thrust of this review is on the results obtained in authors' laboratories, comparisons are made to similar systems and to those involving both large- and small-cage carboranes. In this way we hope to demonstrate the unique chemistry of the small-C2B4-cage systems that has emerged over the last 40 years. However, a full picture of the chemistry of these systems cannot be presented without heavy reference to the larger, more stable 11- and 12-vertex cages, which in many ways preceded their more diminutive cousins. The focus of much of the current research is directed toward systematizing the chemistry of metallacarboranes with the aim of promoting their use as possible electronic, ceramic, and/or catalytic materials. However, such endeavors are based on our knowledge about the fundamental interactions that are at work in determining the structures and properties of these cluster complexes. This review attempts to provide such an overview of small-cage heterocarborane chemistry.

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“…The reaction of tetrakis(tetrahydrofuran)bariumbis[tris(trimethylsilylmethyl)zincate] with 2,3-bis(trimethylsilyl)-2,3-dicarba-nido-hexaborane in THF yields nearly quantitatively the bis(carborane)barium complex according to Scheme 8 [39]. Only one of the trimethylsilylmethyl groups of the zincate is active in this metalation reaction.…”

Section: Novel Synthetic Approach To Heavier Group 2 Metallacarboranesmentioning

confidence: 99%

Recent Advances in the Chemistry of Carboranes and Metallacarboranes

Hosmane

2004

ChemInform

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An overview of the syntheses, structures, and reactivity of the compounds formed by the incorporation of a number of d-and f-block metals into C 2 B 4 -and C 2 B 9 -carborane cages have been presented. In addition, the development of a safe, bench-scale preparation of the toxic and commercially unavailable polyhedral borane synthon, namely pentaborane(9), has also been described. Thus, this report discusses the latest developments leading to a systematic synthetic approach to a number of carborane precursors and the subsequent reaction chemistry in the formation of a number of "carbons-apart" metallacarboranes. Scheme 5 Synthetic scheme for ansa-alkyloxometallacarboranes. Scheme 4 Synthetic scheme for ansa-alkylamidometallacarboranes. © 2003 IUPAC, Pure and Applied Chemistry 75, 1219-1229 Recent advances in the chemistry of carboranes and metallacarboranes 1225 Scheme 6 Systematic B (cage) -alkylation of the the nido-2,3-(SiMe 3 ) 2 2,3-C 2 B 4 H 6 . Scheme 7 Syntheses of B (cage) -and C (cage) -silylamido-substituted carboranes.

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The First Barium–Carborate Complex: Synthesis and Structural Investigation

Cited by 6 publications

References 7 publications

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

Evolution of C₂B₄Carborane Chemistry: from Early Years to the Present

Recent Advances in the Chemistry of Carboranes and Metallacarboranes

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The First Barium–Carborate Complex: Synthesis and Structural Investigation

Cited by 6 publications

References 7 publications

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

Evolution of C2B4Carborane Chemistry: from Early Years to the Present

Recent Advances in the Chemistry of Carboranes and Metallacarboranes

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Evolution of C₂B₄Carborane Chemistry: from Early Years to the Present