Journal
INORGANIC CHEMISTRY
Volume 47, Issue 16, Pages 7348-7354Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic800863z
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The vertical electron detachment energies (VDEs) of 30 MX4- (M = B, Al; X = F, Cl, Br) anions were calculated at the OVGF level with the 6-311 +G(3df) basis sets. The largest vertical electron binding energy was found for the AlF4- system (9.789 eV). The strong VDE dependence on the symmetry of the species, ligand type, ligand-central atom distance, and bonding/nonbonding/antibonding character of the highest occupied molecular orbital was observed and discussed.
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