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Angew Chem Int Ed Engl. 2017 Dec 22;56(52):16593-16596. doi: 10.1002/anie.201710338. Epub 2017 Nov 28.

The Existence of a Designer Al=Al Double Bond in the LiAl2 H4- Cluster Formed by Electronic Transmutation.

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Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, UT, 84322-0300, USA.
Departments of Chemistry and Material Science, Johns Hopkins University, Baltimore, MD, 21218, USA.


The Al=Al double bond is elusive in chemistry. Herein we report the results obtained via combined photoelectron spectroscopy and ab initio studies of the LiAl2 H4- cluster that confirm the formation of a conventional Al=Al double bond. Comprehensive searches for the most stable structures of the LiAl2 H4- cluster have shown that the global minimum isomer I possesses a geometric structure which resembles that of Si2 H4 , demonstrating a successful example of the transmutation of Al atoms into Si atoms by electron donation. Theoretical simulations of the photoelectron spectrum discovered the coexistence of two isomers in the ion beam, including the one with the Al=Al double bond.


ab initio calculations; aluminum hydride; double bonds; electronic transmutation; photoelectron spectroscopy


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