Abstract
Structure, energy characteristics, and magnetic properties of o-benzoquinone iron complexes with tetradentate macrocyclic nitrogen containing bases (pyridinophane and tris(2-pyridylmethyl)amine) are studied with a DFT (UTPSSh/6-311++G(d,p)) quantum chemical method. Electron withdrawing substituents in the redox-active ligand stabilize its dianionic form but do not significantly affect the energy difference between the electromers. Strong ferromagnetic exchange interactions are predicted in the isomers of complexes containing a high-spin divalent iron ion and the semiquinone form of o-benzoquinone. According to the calculations, all studied compounds can undergo thermally induced spin crossover transitions.
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