Review: from computational design to the synthesis of molecular magnetic wires for single-molecule spintronics and quantum computing nanotechnologies†

This perspective review shows how the coordination chemistry approach to magnetic wires based on dinuclear copper(II) complexes with rodlike aromatic oligomers (RAOs) as extended π-conjugated spacers can be extended to the design and synthesis of a novel class of metallo-carbon nanostructures (MCNs) with polycyclic aromatic hydrocarbons (PAHs) as illustrative examples of advanced magnetic nanodevices for single-molecule spintronics and quantum computing nanotechnologies. In this pursuit, two opposite but complementary ways have been explored: (i) the preparation of synthetic models through the skillful organic synthesis of tailor-made diamine-functionalized RAOs and PAHs as bridging ligands for experimental investigation of their single-molecule electron exchange (EE) and electron transport (ET) or quantum interference (QI) and quantum coherence (QC) properties, or (ii) their theoretical prediction with the aid of first-principle density functional (DFT) and time-dependent density functional (TDDFT) theories on appropriate models from chemists’ creative imagination.