Abstract

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.

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