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Issue 40, 2017
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Spreading out spin density in polyphenalenyl radicals

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As suggested by simple topological arguments, monoradical arrangements of properly-oriented polycondensed phenalenyl units can produce highly-delocalized spin distributions. This work examines under which geometrical conditions and to which extent these flat distributions take place. UDFT calculations performed on various instances gathering up to 19 such fused phenalene units confirm the spin-density spreading over entire conjugated skeletons. This occurs, however, with more or less uniformity depending on the compacity of the arrangement, and simple linear stretches do not actually support the delocalized picture. Thermodynamic stability of the radicals is assessed, which follows their delocalization degree. Monocations and monoanions derived from these delocalized radicals are expected to support likewise delocalized charges, as checked by various calculations on corresponding closed-shell ions. Altogether, these attributes might lead to possible applications in organic design, electronic devices, and spintronics.

Graphical abstract: Spreading out spin density in polyphenalenyl radicals

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The article was received on 21 Jul 2017, accepted on 18 Sep 2017 and first published on 05 Oct 2017

Article type: Paper
DOI: 10.1039/C7CP04930G
Citation: Phys. Chem. Chem. Phys., 2017,19, 27623-27642
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    Spreading out spin density in polyphenalenyl radicals

    G. Trinquier and J. Malrieu, Phys. Chem. Chem. Phys., 2017, 19, 27623
    DOI: 10.1039/C7CP04930G

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