Fe(II) complex with the octadentate btpa ligand: a DFT study on a spin-crossover system that reveals two distinct high-spin states.

Density functional theory calculations (DFT) were performed for the spin-crossover system [Fe(btpa)]2+ (btpa = N,N,N',N'-tetrakis(2-pyridylmethyl)-6,6'-bis(aminomethyl)-2,2'-bipyridine), and for the predominantly low-spin [Fe(b(bdpa))]2+ complex (in the solid state) (b(bdpa) = N,N'-bis(benzyl)-N,N'-bis(2-pyridylmethyl)-6,6'-bis(aminomethyl)-2,2'-bipyridine… CONTINUE READING