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.
Lingua originale | English |
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pagine (da-a) | 79-83 |
Numero di pagine | 5 |
Rivista | JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM |
Volume | 715 |
Stato di pubblicazione | Published - 2005 |
All Science Journal Classification (ASJC) codes
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry