Superhalogen anions utilizing acidic functional groups as ligands.
The vertical electron detachment energies (VDE) of several NaL(2)(-) and MgL(3)(-) anions (where L= -ClO(4), -ClO(3), -ClO(2), -ClO, -NO(3), -PO(3), -H(2)PO(4), -HSO(4), -HCO(3), -SH) were calculated at the outer valence Green function level with the 6-311++G(3df,3pd) basis sets. It was shown that various acidic functional groups may act as ligands in superhalogen anions whose electronic stabilities always exceed 4 eV. The largest values of the electron binding energies were found for the anions containing -ClO(4) ligands (VDE=7.8-8.9 eV). The VDE dependencies on the origin of the ligand used (whether it is a functional group derived from strong or weak acid), chemical constitution of acidic functional groups and the electronegativity of the ligand's central atom were observed and discussed.
Anusiewicz
Iwona
I
Department of Chemistry, University of Gdańsk, Sobieskiego 18, 80-952 Gdańsk, Poland. iwonaa@chem.univ.gda.pl