Archivio istituzionale della ricerca dell'Università degli Studi di Palermo
IRIS è il sistema di gestione integrata dei dati della ricerca (persone, pubblicazioni, progetti, attività) adottato dall’Università di Palermo, e ha lo scopo di raccogliere, conservare, documentare, e diffondere ad accesso aperto le informazioni relative alla produzione scientifica degli autori afferenti all’Ateneo.
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 [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 |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| Theochem2005.pdf | Articolo | N/A | Administrator |
http://hdl.handle.net/10447/34253
Copyright © 2022