Changes in aromaticity of spin-crossover complexes: a signature for non-innocent ligands.

ABSTRACT: The influence of the spin state of the metal centre in spin crossover compounds on the aromaticity of the ligands has been investigated for iron(II)tris-bipyridine (Fe(bpy)₃²⁺), and Fe(II)(formazanate)₂ (as a truncated model and the full phenyl substituted compound). It was found that the aromaticity of the bipyridine ligands is unaffected by changing the spin state of the central iron atom, but that of the formazanate ligands is reduced upon transition to the high-spin state. This change in aromaticity is rationalized using the symmetry selection rules for aromaticity in terms of virtual excitations from occupied to empty orbitals. A further consequence of this loss in aromaticity is a shift to higher energy in the ring vibrations of the formazanate compou

SUBMITTER: Cunha AV 

PROVIDER: S-EPMC10845013 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature