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Science 25 April 2003:
Vol. 300. no. 5619, pp. 622 - 625
DOI: 10.1126/science.1082477
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Reports

All-Metal Antiaromatic Molecule: Rectangular Al44- in the Li3Al4- Anion

Aleksey E. Kuznetsov,1 K. Alexander Birch,1 Alexander I. Boldyrev,1* Xi Li,2,3 Hua-Jin Zhai,2,3 Lai-Sheng Wang2,3*

We report the experimental and theoretical characterization of antiaromaticity in an all-metal system, Li3Al4–, which we produced by laser vaporization and studied with the use of photoelectron spectroscopy and ab initio calculations. The most stable structure of Li3Al4– found theoretically contained a rectangular Al44– tetraanion stabilized by the three Li+ ions in a capped octahedral arrangement. Molecular orbital analyses reveal that the rectangular Al44– tetraanion has four {pi} electrons, consistent with the 4n Hückel rule for antiaromaticity.

1 Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322, USA.
2 Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99352, USA.
3 W. R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Mail Stop K8-88, Post Office Box 999, Richland, WA 99352, USA.

* To whom correspondence should be addressed. E-mail: boldyrev{at}cc.usu.edu, ls.wang{at}pnl.gov

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