title: A helicoid ferrocene.
abstract: 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 Fe(2+) 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.
authors.affiliation: Facultad de Ciencias Químicas, Universidad de Colima, Carretera Colima-Coquimatlan km 9 s/n, CP 28400, Coquimatlan, Colima, México.
authors.forename: Zeferino
authors.initials: Z
authors.lastname: Gomez-Sandoval
authors.forename: Eduardo
authors.initials: E
authors.lastname: Peña
authors.forename: Célia
authors.initials: C
authors.lastname: Fonseca Guerra
authors.forename: F Matthias
authors.initials: FM
authors.lastname: Bickelhaupt
authors.forename: Miguel Angel
authors.initials: MA
authors.lastname: Mendez-Rojas
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
mesh_terms: D005296:Ferrous Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D008024:Ligands; D000075163:Metallocenes; D008958:Models, Molecular; D011083:Polycyclic Compounds / Q000737:chemistry
chemical_list: D005296:Ferrous Compounds; D008024:Ligands; D000075163:Metallocenes; D011083:Polycyclic Compounds; C004998:ferrocene