Quantum chemical study of the electron affinity of the diimino derivatives of mono- and polycyclic organic molecules

Electron affinities (EA) of several aromatic compounds and their diimino-derivatives were calculated quantum chemically at B3LYP/6-31+G(d) level. Addition of imino groups increases the EA of the molecules up to 2-2.5 eV. Among the most promising compounds, which can serve as ligands with versatile charge states are diiminoanthracene and diiminonaphthalene. It was shown that aryl fragments in bis[N-(2,6-diisopropylphenyl)imino]acenaphthene do not take part in accepting attached electrons.