Octafluorocubane radical anion – the place does the additional electron sit?
Derek Lowe studies the story that the not too long ago synthesized octafluorocubane can take up one electron to type a radical anion – an electron in a dice. So I assumed it might be enjoyable to compute precisely the place that electron sits!
A ωB97XD/Def2-TZVPPD/SCRF=chloroform calculation (DOI: 10.14469/hpc/11090) is carried out on the impartial system (optimizing its geometry) after which the unconventional anion on the similar geometry. Cubes of complete electron density are evaluated for each after which the impartial type is subtracted from the anion. The result’s proven beneath (density isosurface worth 0.0025 au; click on on the picture to load a rotatable 3D mannequin of the density distinction).
The beneath is on the optimised anion geometry for each species;
The color code is that blue represents the placement of the extra electron, and purple signifies diminished electron density in comparison with the anion. Arrow 1 exhibits an extra sphere of density contained in the dice – sure, an electron in a dice. However you most likely wouldn’t have anticipated that the outer floor of the dice (arrow 2) can be surrounded by that electron and there’s a diminished density layer on the within floor of the dice. The C-F bonds have areas of each extra density and diminished density.
Postscript: Perfluorododecahedrane added as per remark
Postscript: Perfluorotetrahedrane added for completeness
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