Conradie Jeanet, Wasbotten Ingar, Ghosh Abhik
Department of Chemistry, University of Tromsø, Breivika, N-9037 Tromsø, Norway.
J Inorg Biochem. 2006 Apr;100(4):502-6. doi: 10.1016/j.jinorgbio.2006.01.027. Epub 2006 Feb 28.
Presented here is a molecular orbital perspective of various S=1 iron(IV)-hydroxo compound II intermediates as well as of synthetic heme and nonheme analogues. A key conceptual issue concerns how the iron(IV) center in these species coexists with highly reducing alkoxide, thiolate, phenolate, and hydroperoxide ligands. We suggest that a clue to this conundrum involves a three-way splitting of the spin density among the iron and two pi-basic ligands, which effectively delocalizes the high positive charge away from the iron.
