A Helicoid Ferrocene

Here, we address the problem of stabilizing a new helicoid ferrocene. Of course, to obtain a helical complex, it is essential to design suitable organic ligands. The ligands should possess the correct symmetry to match the geometrical requirement of the metal center. We propose in silico a beautiful helix that consists of one polycyclic hydrocarbon composed of 10 fused cyclopentadiene rings bound on opposite sides of an iron atom. The nature of the metal−ligand interactions between Fe2+ and the ligand was investigated with energy decomposition analysis. Our results provide strong evidence for the viability of the hitherto unknown helicoid ferrocene as a target for synthesis.