Publikation: Unexpected Stability of Al4H6 : A Borane Analog?
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2007
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Li, Xiang
Grubisic, Andrej
Stokes, Sarah T.
Cordes, Jörn
Bowen, Kit H.
Kiran, Boggavarapu
Willis, Mary
Jena, Purusottam
Burgert, Ralf
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Science. 2007, 315(5810), pp. 356-358. ISSN 0036-8075. eISSN 1095-9203. Available under: doi: 10.1126/science.1133767
Zusammenfassung
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.
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LI, Xiang, Andrej GRUBISIC, Sarah T. STOKES, Jörn CORDES, Gerd GANTEFÖR, Kit H. BOWEN, Boggavarapu KIRAN, Mary WILLIS, Purusottam JENA, Ralf BURGERT, Hansgeorg SCHNÖCKEL, 2007. Unexpected Stability of Al4H6 : A Borane Analog?. In: Science. 2007, 315(5810), pp. 356-358. ISSN 0036-8075. eISSN 1095-9203. Available under: doi: 10.1126/science.1133767BibTex
@article{Li2007Unexp-963,
year={2007},
doi={10.1126/science.1133767},
title={Unexpected Stability of Al4H6 : A Borane Analog?},
number={5810},
volume={315},
issn={0036-8075},
journal={Science},
pages={356--358},
author={Li, Xiang and Grubisic, Andrej and Stokes, Sarah T. and Cordes, Jörn and Ganteför, Gerd and Bowen, Kit H. and Kiran, Boggavarapu and Willis, Mary and Jena, Purusottam and Burgert, Ralf and Schnöckel, Hansgeorg}
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<dcterms:abstract xml:lang="eng">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.</dcterms:abstract>
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