Abstract
A non-solvated alkyl-substituted Al(I) anion dimer was synthesized by a reduction of haloalumane precursor using a mechanochemical method. The crystallographic and theoretical analysis revealed its structure and electronic properties. Experimental XPS analysis of the Al(I) anions with reference compounds revealed the lower Al 2p binding energy corresponds to the lower oxidation state of Al species. It should be emphasized that the experimentally obtained XPS binding energies were reproduced by delta SCF calculations and were linearly correlated with NPA charges and 2p orbital energies.
Supplementary materials
Title
Supporting Information
Description
All experimental and theoretical details
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Title
CIF
Description
A combined CIF file for all new compounds
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Title
Cartesian
Description
Cartesian coordinates of optimized structures using DFt calculations
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