The Fe(III)-cyanide chemical bond in the hexacyanoferrate (III) aniona theoretical study of linkage isomerism and of spin-state isomers

  1. Pedro Gili Trujillo
  2. Eduardo Medina de la Rosa
  3. Pedro Francisco Martín Zarza
  4. Pablo A. Lorenzo Luis
Revista de la Academia Canaria de Ciencias: = Folia Canariensis Academiae Scientiarum

ISSN: 1130-4723

Year of publication: 2001

Volume: 13

Issue: 1-3

Pages: 105-113

Type: Article


The aim of this work is to study the Fem-cN- bond in [Fem(CN)6]3- because Fe111 that is a hard cation prefers the carbon atom which is a soft atom in the CN- anion. The electronic structures and molecular properties of CN- free ligand, the [Fem(CN)6] 3- anionic complex together with its linkage isomer [Fe111(NC)6]3- and spin-state isomers (low spin LS and high spin HS) for the linkage isomers, using the density functional theory (DFT) are studied. Equilibrium geometries, vibrational frequencies and electronic spectra are calculated and compared with the experimental data.