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	STUDIA CHEMIA - Issue no. 1 / 2005

	Article:	�HIGH-VALENT� FERRYL-OXO COMPLEXES: �HIGH-VALENT� FERRYL-OXO COMPLEXES:. Authors: RADU SILAGHI-DUMITRESCU.


	Abstract: S=1 [FeO]2+ complexes are implicated in key biological oxidations with heme and non-heme enzymatic systems. These complexes are unanimously described as S=1 Fe(IV) covalently bound to O2-. Reported here are UMP2/6-311+G** results for S=1 [FeO]2+ in an octahedral ligand field, intriguingly suggesting that (1) the degree of iron-oxygen covalence may have previously been overestimated, and (2) the limiting description as {S=1/2 Fe(III) + S=1/2 O-} is more suitable than {Fe(IV) + O2-}.




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