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Influence of Monomers on the Decomposition Rate of Polymerization Initiators: Quantum-Chemical Calculation of Optimal Structures of Forming Complexes and Their Degradation and Polymerization Initiation Mechanisms

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Abstract

Using EPR spectroscopy, it has been established that monomers affect the decomposition rate of their polymerization initiators by forming complexes with them. Several structures of the complexes have been optimized, and their decomposition mechanisms, the activation energies of the chain initiation and propagation reactions, and the heat of polymerization have been determined by means of quantum chemistry methods. In the absence of radical inhibitors (evacuation), the polymerization proceeds with high efficiency (98%) at room temperature without stimulation of the system with external energy.

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ACKNOWLEDGMENTS

The authors thank T.N. Rudneva and Yu.V. Baskakova for recording the IR spectra and A.V. Kulikov for EPR measurements.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow oblast, Russia

    A. I. Bol’shakov, D. A. Gordon, N. S. Emel’yanova, S. I. Kuzina & D. P. Kiryukhin

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  1. A. I. Bol’shakov
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  2. D. A. Gordon
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  3. N. S. Emel’yanova
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  4. S. I. Kuzina
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  5. D. P. Kiryukhin
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Correspondence to D. A. Gordon.

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Translated by S. Zatonsky

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Bol’shakov, A.I., Gordon, D.A., Emel’yanova, N.S. et al. Influence of Monomers on the Decomposition Rate of Polymerization Initiators: Quantum-Chemical Calculation of Optimal Structures of Forming Complexes and Their Degradation and Polymerization Initiation Mechanisms. High Energy Chem 53, 356–364 (2019). https://doi.org/10.1134/S0018143919050047

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  • DOI: https://doi.org/10.1134/S0018143919050047

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