Chemistry of boranes. XXVIII. New polyhedral borane anions, B8H82-, B8H8.-, and B7H72-

Klanberg, Frank; Eaton, D. R.; Guggenberger, L. J.; Muetterties, E. L.

doi:10.1021/ic50053a001

Cited by 134 publications

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“…For the trigonal bipyramidal and octahedral species just considered, we were dealing with progressions from the parent dianion [B n H n ] 2-to the thermodynamically most stable neutral carborane C 2 B n-2 H n . However, in this pentagonal bipyramidal series we are considering progression from the parent borane dianion [37] [B 7 H 7 ] 2-(which had only recently been structurally characterised [38]) to the least thermodynamically stable dicarba-heptaborane, 1,7-C 2 B 5 H 7 , in placing the carbon atoms in high-k (connectivity) sites, whereas their preference is for the low-k equatorial sites in which they are found in the known dicarba-heptaboranes. [39][40][41] Nevertheless the isomers in Table 3 are useful model systems with which to test the consequences of placing carbon atoms in high-connectivity sites.…”

Section: The Calculational Methodsmentioning

confidence: 99%

Carboranes as model hypercarbon systems; structural and bonding patterns in selected isoelectronic closo-borane and carborane systems; [BnHn]2−, [1-CBn−1Hn]− and 1,n-C2Bn−2Hn (n = 5, 6, 7, 10 or 12)

Armstrong

Fox

Wade

2012

Journal of Organometallic Chemistry

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Publisher's copyright statement: NOTICE: this is the author's version of a work that was accepted for publication in Journal of organometallic chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reected in this document. Changes may have been made to this work since it was submitted for publication. A denitive version was subsequently published in Journal of organometallic chemistry, 721, 2012, 10.1016/j.jorganchem.2012.07.047 Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. SUMMARYComputations have been carried out on the title boranes and carboranes, model hypercarbon cluster systems chosen to explore how effectively an individual carbon atom, whilst bonding by a normal 2-electron 2-centre bond to an exo-hydrogen atom, can also bond to sets of three, four or five equivalent boron atoms within a series of carborane clusters which have carbon atoms in axial sites of C 3v , C 4v or C 5v local symmetry. The calculated interatomic distances and bond orders and CH and BH group charges are reported, and the manner in which the introduction of CH units to replace BH -units in closo borane cages perturbs the distribution of the skeletal electrons in these clusters is discussed.

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Section: The Calculational Methodsmentioning

confidence: 99%

Carboranes as model hypercarbon systems; structural and bonding patterns in selected isoelectronic closo-borane and carborane systems; [BnHn]2−, [1-CBn−1Hn]− and 1,n-C2Bn−2Hn (n = 5, 6, 7, 10 or 12)

Armstrong

Fox

Wade

2012

Journal of Organometallic Chemistry

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“…X = H, n = 8). 43,44 Several theoretical studies have appeared later for species with X = H 45,46 and the attention was also extended to perhalide compounds (X = Hal, n = 6, 8, 9, 10), [47][48][49][50][51][52][53][54][55][56] to peralkylated species such as [B 12 Me 12 ] •-, 57 and to related OR substituted derivatives (R = CH 2 Ph, H). [58][59][60] The substituted 'hypercloso' compounds, typically generated by one-electron oxidation from dianionic closo precursors, are stabilized with electronegative substituents because neither Hal + nor R + or RO + are good leaving groups such as H + .…”

Section: Oligoborane Cluster Radicals [B N X N ] •-mentioning

confidence: 99%

Multidimensional potential of boron-containing molecules in functional materials

Kaim

Hosmane

2010

J Chem Sci

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Boron-containing molecular systems have received much attention under theoretical aspects and from the side of synthetic organic chemistry. However, their potential for further applications such as optically interesting effects such as Non-Linear Optics (NLO), medical uses for Boron Neutron Capture Therapy (BNCT), or magnetism has been recognised only fairly recently. Molecular systems containing boron offer particular mechanisms to accommodate unpaired electrons which may result in stable radicals as spin-bearing materials. Among such materials are organoboron compounds in which the prototypical electron deficient ( 10 B, 11 B) boron vs. carbon centers can accept and help to delocalise added electrons in a 2-dimensionally conjugated π system. Alternatively, oligoboron clusters B n X n k and the related carboranes or metallacarboranes are capable of adding or losing single electrons to form paramagnetic clusters with 3-dimensionally delocalised spin, according to combined experimental studies and quantum chemical calculations. The unique nuclear properties of 10 B are of therapeutic value if their selective transport via appended carbon nanotubes, boron nanotubes, or magnetic nanoparticles can be effected.

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“…B. X = H, n = 8). [43,44] Später erschienen mehrere theoretische Abhandlungen für Verbindungen mit X = H, [45,46] und auch Perhalogenid-Verbindungen (X = Halogen (Hal), n = 6,8-10), [47][48][49][50][51][52][53][54] -Systemen. In den meisten Fällen verhindern die Zahl der Boratome und die sich daraus ergebende, extensive Hyperfeinaufspaltung die Aufnahme aufgelöster EPR-Spektren, allerdings können auch der g-Faktor (hn = gbH) und seine Anisotropie [8] wertvolle Informationen über die elektronische Struktur liefern.…”

Section: Durch Bor Alsunclassified

Boratome als Spinträger in zwei‐ und dreidimensionalen Systemen

et al. 2009

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Die ungewöhnliche Bindung von Bor in Organoboranen oder Oligoborclustern tritt nicht nur in diamagnetischen Molekülen auf, sondern auch in paramagnetischen Systemen, die gemischtvalente Verbindungen und Oligoboran/Carboran‐Clusterradikale umfassen. Das Bild zeigt das einfach besetzte Molekülorbital des Radikalions [C4B8R4H8].− gemäß DFT‐Rechnungen.magnified imageParamagnetische Verbindungen mit mindestens teilweise borzentriertem Elektronenspin lassen sich herstellen, indem entweder durch planare, π‐konjugierte organische Systeme verbrückte Boratome als idealtypische Elektronenakzeptoren verwendet werden oder indem die dreidimensionale, delokalisierte Bindung in mehrkernigen Boranen, Halogenboranen oder Carboranclustern genutzt wird. Das Konzept der Gemischtvalenz kann so von organischen und Übergangsmetallverbindungen auf Verbindungen der Hauptgruppenelemente übertragen werden. Mithilfe der Dichtefunktionaltheorie lässt sich die sehr variable Spinverteilung nachvollziehen.

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Chemistry of boranes. XXVIII. New polyhedral borane anions, B8H82-, B8H8.-, and B7H72-

Cited by 134 publications

References 0 publications

Carboranes as model hypercarbon systems; structural and bonding patterns in selected isoelectronic closo-borane and carborane systems; [BnHn]2−, [1-CBn−1Hn]− and 1,n-C2Bn−2Hn (n = 5, 6, 7, 10 or 12)

Carboranes as model hypercarbon systems; structural and bonding patterns in selected isoelectronic closo-borane and carborane systems; [BnHn]2−, [1-CBn−1Hn]− and 1,n-C2Bn−2Hn (n = 5, 6, 7, 10 or 12)

Multidimensional potential of boron-containing molecules in functional materials

Boratome als Spinträger in zwei‐ und dreidimensionalen Systemen

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