| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9591359 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
Abstract
DFT calculations, at unrestricted B3LYP level, have been performed on the structures of three iron(III) complexes, Fe(Salen)Cl, [Fe(Salen)]+ and [Fe(Salen)OH2]+, where Salen is the anion of Schiff base ligand N,Nâ²-ethylene-bis (salicylideneimine), considering the spin multiplicity (S) values 2, 4 and 6. The results obtained have been compared with the available structural an magnetic experimental data, allowing us to conclude that a stable form of the FeIII(Salen) complex in aqueous solution should be characterized by an energy stabilization of the S=4 compared to the S=6 state.
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Authors
Giampaolo Barone, Arturo Silvestri, Gianfranco La Manna,