Halogenoids as Ligands in Superhalogen Anions

Abstract

The superhalogen compounds are of great importance in chemistry due to their enormously high electron affinities (approaching 13 eV). The utilizing halogenoids as ligands in the superhalogen anionic species is proposed and discussed on the basis of the ab initio outer valence Green function (OVGF) theoretical results. The representative species, such as LiX(2)(-), NaX(2)(-), BeX(3)(-), MgX(3)(-), CaX(3)(-), BX(4)(-), and AlX(4)(-) (where X stands for a halogenoid group), were designed and studied at the OVGF/6-311+G(3df)//MP2/6-311+G(d) level. It was found that the halogenoids (CN, NC, OCN, NCO, SCN, and NCS) might be used as ligands while designing novel superhalogen anions. The lowest and highest electron binding energies for the species considered were found for the Na(NCS)(2)(-) (5.010 eV) and Al(NC)(4)(-) (9.209 eV), respectively. The desired range of the electronic stability of the resulting species might be achieved by the proper choice of the central metal atom and the halogenoid ligand.