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Russian Journal of Physical Chemistry A

, Volume 93, Issue 6, pp 1073–1081 | Cite as

Quantum-Chemical Modeling of the Effect of Stretching Mechanical Activation of the Central С–С Bonds in Linear Polymers

  • I. S. Flyagina
  • S. P. Dolin
  • A. I. Malkin
  • V. I. SavenkoEmail author
STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
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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.

Keywords:

quantum chemical analysis mechanical activation polymers residual deformations destruction interatomic bonds 

Notes

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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  • I. S. Flyagina
    • 1
  • S. P. Dolin
    • 1
    • 2
  • A. I. Malkin
    • 1
  • V. I. Savenko
    • 1
    Email author
  1. 1.Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, MoscowRussia
  2. 2.Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of SciencesMoscowRussia

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