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,N′-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.
GBARONE, A SILVESTRI, LA MANNA G (2005). DFT computational study on Fe(III)-N,N′-ethylene-bis(salicylideneiminato) derivatives. JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM, 715, 79-83 [10.1016/j.theochem.2004.10.059].
DFT computational study on Fe(III)-N,N′-ethylene-bis(salicylideneiminato) derivatives
BARONE, Giampaolo;SILVESTRI, Arturo;LA MANNA, Gianfranco
2005-01-01
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,N′-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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