6533b7d8fe1ef96bd12699d1

RESEARCH PRODUCT

DFT computational study on Fe(III)-N,N′-ethylene-bis(salicylideneiminato) derivatives

Giampaolo BaroneGianfranco La MannaArturo Silvestri

subject

Aqueous solutionSchiff baseLigandInorganic chemistryCondensed Matter PhysicsBiochemistryIonEthylene bisCrystallographychemistry.chemical_compoundchemistryMetal salen complexesPhysical and Theoretical ChemistryIron Schiff bases Salen Density functional calculationsSettore CHIM/02 - Chimica Fisica

description

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.

yearjournalcountryeditionlanguage
2005-02-01
10.1016/j.theochem.2004.10.059http://hdl.handle.net/10447/34253