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We have not completed a computational analysis for the sulfoxidation reaction. From published work on the iron-based systems it emerges, however, that depending on the isomer (oxo group trans to either N3 or N7), the lowest energy transition state (S = 2) has either linear or bent structures,[16b] thus suggesting that in the iron system, there might be changes in structure and concomitantly in reactivity resulting from subtle changes in the steric demand of the substrate
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