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. Author manuscript; available in PMC: 2014 Feb 27.
Published in final edited form as: J Am Chem Soc. 2013 Feb 14;135(8):3286–3299. doi: 10.1021/ja400183g

Table 4.

Structural and electronic parameters changes of the H-Atom abstraction reaction with xanthene by the LS [(N4Py)FeIII–OOH]2+ complex

Reactant Transition State Product
Structure
r(Fe–O) 1.779 Å 1.635 Å 1.645 Å
r(O–O) 1.507 Å 2.382 Å
r(Odist–H) 2.947 Å 1.979 Å 0.971 Å
r(H–C) 1.098 Å 1.118 Å
Spin Densities
Fe 0.83 1.22 1.21
Oprox 0.21 0.74 0.84
OdistH 0.02 −0.80 0.00
Xanthene–H 0.00 −0.10 −1.00
H-atom 0.00 0.00 0.01