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DFT Study of the Interaction between Chloroiron(III) Porphyrin and Poly(methyl Methacrylate) Macroradicals

Anna K. Friesen

 

Institute of Organic Chemistry, Ufa Scientific Centre of Russian Academy of Sciences, Ufa, 450054, Russia

 

E-mail: friesenak@rambler.ru

 

The heats of possible reactions between the model poly(methyl methacrylate) radical (PMMA) and the molecule of iron chloroporphyrin (FeClP) were calculated by density functional theory methods. It was shown that the interaction of iron atom of FeClP and PMMA radical energetically is more favourable via the carbonyl group of the latter. The chlorine atom transfer reaction between PMMA radical and FeClP containing Fe atom in the spin state 3/2 is the most probable process among the studied reactions.
 

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