The Fe(III)-cyanide chemical bond in the hexacyanoferrate (III) aniona theoretical study of linkage isomerism and of spin-state isomers
- Gili Trujillo, Pedro
- Medina de la Rosa, Eduardo
- Martín Zarza, Pedro Francisco
- Lorenzo Luis, Pablo A.
ISSN: 1130-4723
Ano de publicación: 2001
Volume: 13
Número: 1-3
Páxinas: 105-113
Tipo: Artigo
Outras publicacións en: Revista de la Academia Canaria de Ciencias: = Folia Canariensis Academiae Scientiarum
Resumo
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.