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EnglishDFT 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.
| 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. |
| 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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http://hdl.handle.net/10447/34253
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