Grotthus-type and diffusive proton transfer in 7-hydroxyquinoline.(NH3)(sub n) clusters

The proton translocation along ammonia wires is investigated in 7-hydroxyquinoline.(NH3)(sub n) clusters, both experimentally by laser spectroscopy and theoretically by Hartree-Fock and density functional theory (DFT) calculations. It was seen that the step with the highest barrier involves a complex proton transfer mechanism, involving structural reorganization and large-scale diffusive motions of the cluster.