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Borane Derivatives: A New Class of Super- and Hyperhalogens
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 12, no 13, 2422-2427 p.Article in journal (Refereed) Published
Abstract [en]

Super- and hyperhalogens are a class of highly electronegative species whose electron affinities far exceed those of halogen atoms and are important to the chemical industry as oxidizing agents, biocatalysts, and building blocks of salts. Using the well-known Wade-Mingos rule for describing the stability of closo-boranes B(n)H(n)(2-) and state-of-the-art theoretical methods, we show that a new class of super-and hyperhalogens, guided by this rule, can be formed by tailoring the size and composition of borane derivatives. Unlike conventional superhalogens, in which a central metal atom is surrounded by halogen atoms, the superhalogens formed according to the Wade-Mingos rule do not have to have either halogen or metal atoms. We demonstrate this by using B(12)H(13) and its isoelectronic cluster CB(11)H(12) as examples. We also show that while conventional superhalogens containing alkali atoms require at least two halogen atoms, a single borane-like moiety is sufficient to give M(B(12)H(12)) clusters (M = Li, Na, K, Rb, Cs) superhalogen properties. In addition, hyperhalogens can be formed by using the above superhalogens as building blocks. Examples include M(B(12)H(13))(2) and M(CB(11)H(12))(2) (M = Li-Cs). This finding opens the door to an untapped source of superhalogens and weakly coordinating anions with potential applications.

Place, publisher, year, edition, pages
2011. Vol. 12, no 13, 2422-2427 p.
Keyword [en]
boranes, cluster compounds, density functional calculations, hyperhalogens, superhalogens
National Category
Physical Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-160156DOI: 10.1002/cphc.201100320ISI: 000295235000015OAI: oai:DiVA.org:uu-160156DiVA: diva2:448479
Available from: 2011-10-17 Created: 2011-10-17 Last updated: 2017-12-08Bibliographically approved

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Ahuja, Rajeev

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