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.
Barone, G., Silvestri, A., & 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].
Data di pubblicazione: | 2005 | |
Titolo: | DFT computational study on Fe(III)-N,N′-ethylene-bis(salicylideneiminato) derivatives | |
Autori: | ||
Citazione: | Barone, G., Silvestri, A., & 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]. | |
Rivista: | ||
Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/j.theochem.2004.10.059 | |
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. | |
Settore Scientifico Disciplinare: | Settore CHIM/02 - Chimica Fisica | |
Appare nelle tipologie: | 1.01 Articolo in rivista |
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