Synthesis of a Neutral Mixed‐Valence Diferrocenyl Carborane for Molecular Quantum‐Dot Cellular Automata Applications

Abstract

Abstract The preparation of 7‐Fc + ‐8‐Fc‐7,8‐ nido ‐[C 2 B 9 H 10 ] − (Fc + FcC 2 B 9 − ) demonstrates the successful incorporation of a carborane cage as an internal counteranion bridging between ferrocene and ferrocenium units. This neutral mixed‐valence Fe II /Fe III complex overcomes the proximal electronic bias imposed by external counterions, a practical limitation in the use of molecular switches. A combination of UV/Vis‐NIR spectroscopic and TD‐DFT computational studies indicate that electron transfer within Fc + FcC 2 B 9 − is achieved through a bridge‐mediated mechanism. This electronic framework therefore provides the possibility of an all‐neutral null state, a key requirement for the implementation of quantum‐dot cellular automata (QCA) molecular computing. The adhesion, ordering, and characterization of Fc + FcC 2 B 9 − on Au(111) has been observed by scanning tunneling microscopy.