Abstract
A theoretical study of the first steps of the polymerization propagation process of 1,1 cyano, fluoro and methyl disubstituted cyclopropanes and 1-cyano 1-amino cycloprane is presented. The thermodynamic and kinetic feasibility of the reactions are discussed through 6-31+G(d,p) Hartree–Fock calculations. The anionic initiation and propagation process follows an SN2 like reaction path mainly governed by the differences in electron affinities between the incoming and outgoing anions, further modulated by the nature of the substituents. Main conclusions are that the π electron-withdrawing groups maintain the barrier heights low, making the process feasible from a kinetic viewpoint. The σ electron-withdrawing groups give more exothermic reactions but their reaction barriers are very high.
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