Abstract
Computer modeling of the dicationic iron o-benzoquinone complexes with the 2,11-diaza[3.3]-(2,6)pyridinophane ligands is performed. The ground states of the studied compounds are the low-spin isomers. Strong antiferromagnetic exchange interactions are predicted to take place between lone electrons of the trivalent iron ion and the radical-anionic form of the redox-active ligand. The compound capable of undergoing crossover is revealed by the variation of substituents in the tetraazamacrocyclic base.
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