Probing the aromaticity of bis(diazolo)pyrazine radical anions |
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| Institution: | 1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation;2. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991 Moscow, Russian Federation |
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| Abstract: | The aromaticity of a series of heterocyclic radical anions of bis(diazolo)pyrazine type, X(CN)2N2(CN)2Y (X, Y = O, S, Se, Te) was explored by the methods of electron density of delocalized bonds (EDDB) and gauge-included magnetically induced currents (GIMIC). The existence of T-aromaticity that encloses the entire molecule, which was due to delocalization of seven β-electrons, was shown. The degree of aromaticity depends on the nature of the X(Y) heteroatom and varies in the series S > O > Se > Te. |
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| Keywords: | bis(diazolo)pyrazines radical anions molecular magnet open shell aromaticity aromaticity degree quantum chemical calculations |
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