Saturday, October 1, 2022
HomeChemistryOctafluorocubane radical anion – the place does the additional electron sit?

Octafluorocubane radical anion – the place does the additional electron sit?


Octafluorocubane radical anion – the place does the additional electron sit?

Derek Lowe experiences the story[1] that the not too long ago synthesized octafluorocubane can take in one electron to kind a radical anion – an electron in a dice. So I believed 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 novel anion on the similar geometry. Cubes of whole electron density are evaluated for each after which the impartial kind is subtracted from the anion. The result’s proven under (density isosurface worth 0.0025 au, click on on the picture to load a rotatable 3D mannequin of the density distinction).

The color code is that blue represents the situation of the extra electron, and crimson signifies decreased electron density in comparison with the anion. Arrow 1 exhibits a further sphere of density contained in the dice – sure, an electron in a dice. However you in all probability wouldn’t have anticipated that the outer floor of the dice (arrow 2) can also be surrounded by that electron and there’s decreased density layer on the within floor of the dice. The C-F bonds have areas of each extra density and decreased density.

References


  1. M. Sugiyama, M. Akiyama, Y. Yonezawa, Ok. Komaguchi, M. Higashi, Ok. Nozaki, and T. Okazoe, “Electron in a dice: Synthesis and characterization of perfluorocubane as an electron acceptor”, Science, vol. 377, pp. 756-759, 2022. http://dx.doi.org/10.1126/science.abq0516

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