Abstract
The effect of mechanical activation by preliminarily stretching linear polymeric hydrocarbon molecules (e.g., polyethylene and polypropylene) on the energy force characteristics of the cleavage of central С‒С bonds in these molecules is studied via quantum-chemical modeling. It is found that during the deformation of С–С bonds, the molecular electronic subsystem is rearranged stepwise. It is shown that preliminary mechanical activation of polymeric molecules through their uniform stretching lowers the energy of dissociation of central С–С bonds in a polymeric material. This agrees qualitatively with experimental observations of the behavior of such polymeric macrosystems.
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Flyagina, I.S., Dolin, S.P., Malkin, A.I. et al. Quantum-Chemical Modeling of the Effect of Stretching Mechanical Activation of the Central С–С Bonds in Linear Polymers. Russ. J. Phys. Chem. 93, 1073–1081 (2019). https://doi.org/10.1134/S0036024419060104
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DOI: https://doi.org/10.1134/S0036024419060104