Theoretical study of the polymerization of p-tert-butyl-anisol

Abstract : The stereoselective formation of dimers and trimers of p-tert-butyl-anisol by electrochemical oxidation has been theoretically studied. For the purpose, density functional theory calculations with the PBE exchange-correlation functional have been performed with a triple zeta plus polarization basis set. A mechanism has been proposed by validating one suggestion of the experimentalists, whereas other reaction pathways suggested by experimentalists have been ruled out.
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Submitted on : Monday, October 28, 2013 - 11:27:11 AM
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Sameh Ayadi, Pierre Mignon, Manef Abderrabba, Henry Chermette. Theoretical study of the polymerization of p-tert-butyl-anisol. International Journal of Quantum Chemistry, Wiley, 2012, 112 (9), pp.2154-2159. ⟨10.1002/qua.23162⟩. ⟨hal-00877317⟩

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