Building Blocks for the Molecular Expression of Quantum Cellular Automata. Isolation and Characterization of a Covalently Bonded Square Array of Two Ferrocenium and Two Ferrocene Complexes

The suitability of [{(eta5-C5H5)Fe(eta5-C5H4)}4(eta4-C4)Co(eta5-C5H5)][PF6]2, [1][PF6]2, for use as a molecular quantum cellular automata (QCA) cell is demonstrated. To this end the structure of 1 in the solid state and the conversion of 1 to mono- and dicationic mixed-valence complexes have been accomplished. The latter compounds have been isolated as pure materials and characterized by IR, EPR, and Mössbauer spectroscopies and single-crystal XRD (monocation only) and magnetic susceptibility measurements. Near-IR spectra demonstrate the mixed valence character of the cations (valence trapped on the IR, EPR and Mössbauer time scales), and the energies of the intervalence charge-transfer bands provide a measure of the hole hopping frequency.