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Science 19 January 2007:
Vol. 315. no. 5810, pp. 356 - 358
DOI: 10.1126/science.1133767
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Reports

Unexpected Stability of Al4H6: A Borane Analog?

X. Li,1 A. Grubisic,1 S. T. Stokes,1 J. Cordes,1,2 G. F. Ganteför,1,2 K. H. Bowen,1* B. Kiran,3 M. Willis,3 P. Jena,3 R. Burgert,4 H. Schnöckel4

Whereas boron has many hydrides, aluminum has been thought to exhibit relatively few. A combined anion photoelectron and density functional theory computational study of the Al4H –6 anion and its corresponding neutral, Al4H6, showed that Al4H6 can be understood in terms of the Wade-Mingos rules for electron counting, suggesting that it may be a borane analog. The data support an Al4H6 structure with a distorted tetrahedral aluminum atom framework, four terminal Al-H bonds, and two sets of counter-positioned Al-H-Al bridging bonds. The large gap between the highest occupied and the lowest unoccupied molecular orbitals found for Al4H6, together with its exceptionally high heat of combustion, further suggests that Al4H6 may be an important energetic material if it can be prepared in bulk.

1 Departments of Chemistry and Materials Science, Johns Hopkins University, Baltimore, MD 21218, USA.
2 Department of Physics, University of Konstanz, 78457 Konstanz, Germany.
3 Department of Physics, Virginia Commonwealth University, Richmond, VA 23284, USA.
4 Institute of Inorganic Chemistry, University of Karlsruhe (TH), 76128 Karlsruhe, Germany.

* To whom correspondence should be addressed. E-mail: kbowen{at}jhu.edu

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THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Spin Conservation Accounts for Aluminum Cluster Anion Reactivity Pattern with O2.
R. Burgert, H. Schnockel, A. Grubisic, X. Li, S. T. Stokes, K. H. Bowen, G. F. Gantefor, B. Kiran, and P. Jena (2008)
Science 319, 438-442
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Science. ISSN 0036-8075 (print), 1095-9203 (online)