The Thermochemistry of Radical Polymerizations in the Gas-phase - a Theoretical Contribution
(1993) Journal of Molecular Structure: THEOCHEM — Vol. 103, n° 3, p. 197-208 (1993)
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- Abstract
- In this paper, we propose a simple model to predict the thermochemistry of free radical polymerizations in the gas phase. It consists of assuming that the heat of polymerization of a monomer A=B is equal to the enthalpy change of the process HABAH + A=B --> HABABAH. The heat of formation of species HABAH, A=B and HABABAH not yet experimentally determined are theoretically calculated using various ab initio methods of quantum chemistry. The enthalpies of polymerization of a series of monomers could be calculated in this way. They are generally in good agreement with the corresponding available experimental data. They could be also rationalized in terms of the stabilization energies of the monomers and the growing chains.
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Leroy, G., Sana, M., & Wilante, C. (1993). The Thermochemistry of Radical Polymerizations in the Gas-phase - a Theoretical Contribution. Journal of Molecular Structure: THEOCHEM, 103(3), 197-208. https://doi.org/10.1016/0166-1280(93)87004-W (Original work published 1993)