Iron(iii) carboxylate/aminoalcohol coordination clusters with propeller-shaped Fe8 cores: approaching reasonable exchange energies. Issue 47 (16th November 2015) - Botezat, Olga
Abstract : A new approach has been used to determine reasonable exchange energies in a series of new octanuclear propeller-shaped Fe(iii ) clusters that feature distorted hexagonal-bipyramidal Fe8 polytopes of isotropic spin-5/2 centers. Abstract : A series of new octanuclear propeller-like aminoalcohol-supported Fe(iii ) oxocarboxylate coordination clusters, [Fe8 O3 (O2 CCHMe2 )9 (tea)(teaH)3 ]·MeCN·2(H2 O) (1 ), [Fe8 O3 (O2 CCHMe2 )6 (N3 )3 (tea)(teaH)3 ] (2 ), [Fe8 O3 (O2 CCMe3 )6 (N3 )3 (tea)(teaH)3 ]·0.5(EtOH) (3 ), and [Fe8 O3 (O2 CCHMe2 )6 (N3 )3 (mdea)3 (MeO)3 ] (4 ) (where teaH3 = triethanolamine; mdeaH2 = N -methyldiethanolamine) has been isolated and magnetochemically analyzed combining the programs wxJFinder and CONDON in an approach to avoid overparameterization issues that are common to larger spin polytopes. Dominant antiferromagnetic exchange interactions exist in all clusters along the edges of the propellers, while moderate ferromagnetic interactions are found along the propeller axes in their {Fe8 O3 } metallic cores.