Can a single molecule trap the electron?

We suggest that it might be possible to trap the electron in a cavity of a macrocycle molecule, in the same way this trapping occurs cooperatively, by several solvent molecules, in hydroxylic liquids. Such an encapsulated electron is a 'molecular capacitor,' in which the excess electron is largely decoupled from valence electrons in the trap. A specific design for such a trap that is based on calix[4]cyclohexanol is discussed in detail. It is shown theoretically that one of the conformations of this molecule forms the optimum trap for the electron. The resulting species strikingly resembles the solvated electron.

The graphical abstract shows the anion radical of calix[4]cyclohexanol, which for all practical reasons is identical to a solvated electron. One macrocycle does the job of the solvent!