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A theoretical approach to the thermochemistry of the polymerization of some derivatives of the monomers CH 2 X (X = CH 2 , NH, O)
Author(s) -
Leroy Georges,
Dewispelaere JeanPierre,
Wilante Claude,
Benkadour Hanan
Publication year - 1997
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1997.040060404
Subject(s) - thermochemistry , polymerization , chemistry , monomer , formalism (music) , quantum chemistry , thermodynamics , ab initio , quantum chemical , ionic bonding , standard enthalpy of formation , computational chemistry , ionic liquid , organic chemistry , molecule , polymer , ion , physics , catalysis , art , musical , visual arts
In this work, we have calculated the thermodynamic parameters of the polymerization of some derivatives of the species CH 2 X (X = CH 2 , NH, O), using ab initio methods of quantum chemistry and the usual formalism of statistical thermodynamics. It is shown that the Gibbs functions Δ G p ° (l, c) corresponding to CH 2 NOCH 3 , CNCHNCN, CF 2 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.