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