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A theoretical approach to the thermochemistry of the polymerization of some derivatives of the monomers CH2X (X = CH2, NH,O)
Authors:Georges Leroy  Jean-Pierre Dewispelaere  Claude Wilante  Hanan Benkadour
Abstract:In this work, we have calculated the thermodynamic parameters of the polymerization of some derivatives of the species CH2?X (X = CH2, NH, O), using ab initio methods of quantum chemistry and the usual formalism of statistical thermodynamics. It is shown that the Gibbs functions ΔGurn:x-wiley:10221344:media:MATS040060404:tex2gif-stack-1(l, c) corresponding to CH2?NOCH3, CNCH?NCN, CF2?O and all the percyano derivatives are largely positive which indicates that the spontaneous (radical or ionic) chain polymerization of these monomers is thermodynamically prohibited.
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