We recently performed detailed analyses of the electronic structure of low-spin iron porphyrins using density-functional theory (DFT).Both the spin-density distributions of the oxidized,ferric forms,as well as the changes in total charge density upon reduction to the ferrous forms have been explored.Here,we compare the DFT results with wave-function theory,more specifically,with the approximate singles and doubles coupled-clsuter method (CC2).Different spin states are considered by studyin representative models of low spin,intermediate spin,and high spin species.The CC2 calcualtions corroborate the DFT results;the spin density exhibits the same amount of molecular spin polarization,and the charge delocalization is of comparable magnitude.Slight differences in the descriptions aren oted and discussed.
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