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Electronic Structure And Bonding In Unligated And Ligated Feii Porphyrins, M.-S. Liao, Steve Scheiner

Steve Scheiner

The electronic structure and bonding in a series of unligated and ligated Fe^II porphyrins (FeP) are investigated by density functional theory (DFT). All the unligated four-coordinate iron porphyrins have a ³A_2g ground state that arises from the (d_xy)²(d_z²)²(d_π)² configuration. The calculations confirm experimental results on Fe tetraphenylporphine but do not support the resonance Raman assignment of Fe octaethylporphine as ³E_g, nor the early assignment of Fe octamethyltetrabenzporphine as ⁵B_2g. For the six-coordinate Fe–P( …