Abstract
A detailed quantum mechanical study of the generation of “controlled” radical species participating in regioselective polymerization of phenol has been carried out at the GGAII/LACVP* level of theory. There are two pathways of “controlled” radicals generation which represent phenol radicals stabilized by Cu(I)−amine complexes, postulated as active species in regioselective polymerization of phenol. One of them is the proton abstraction from phenol−Cu(II)−amine complexes by organic base available in the reaction mixture while the other is the hydrogen abstraction by (μ-oxo)dicopper(III) complexes from Cu(I)−phenol complexes. According to calculations μ-η2:η2-peroxodicopper(II) complexes originally postulated as precursors for generating of “controlled” radicals are incapable of their generation. It seems it is (μ-oxo)dicopper(III) complexes that are responsible for “radical controlled” oxidative polymerization of phenol.
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