Can a single molecule trap the electron ? 1

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, by ab initio and density functional theory (DFT) modeling, that one of the conformations of this molecule forms the optimum tetrahedral trap for the electron. The resulting ‘encapsulated electron’ strikingly resembles the solvated electron in alcohols and water. ___________________________________________________________________________________ 1 Work performed under the auspices of the Office of Science, Division of Chemical Science, US-DOE under contract number W-31-109-ENG-38. * To whom correspondence should be addressed: Tel 630-252-9516, FAX 630-2524993, e-mail: [email protected].