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Reactivity Study of Elementary Steps in the Polymerization Mechanism of Acrylfuranic Compounds by Frontier Molecular Orbital Theory

  1. J. Lange1,*,
  2. A. E. Lozano2,*,
  3. I. García-Yoldi2,*

Article first published online: 19 AUG 2011

DOI: 10.1002/mats.201100058

Issue

Macromolecular Theory and Simulations

Macromolecular Theory and Simulations

Volume 20, Issue 9, pages 850–866, November 3, 2011

Additional Information

How to Cite

Lange, J., Lozano, A. E. and García-Yoldi, I. (2011), Reactivity Study of Elementary Steps in the Polymerization Mechanism of Acrylfuranic Compounds by Frontier Molecular Orbital Theory. Macromol. Theory Simul., 20: 850–866. doi: 10.1002/mats.201100058

Author Information

  1. 1

    Centro de Biomateriales, Universidad de La Habana, Habana, PO. Box 10300, Cuba

  2. 2

    Instituto de Ciencia y Tecnología de Polímeros, CSIC, Juan de la Cierva 3, 28006-Madrid, Spain

*Centro de Biomateriales, Universidad de La Habana, Habana, PO. Box 10300, Cuba.

Publication History

  1. Issue published online: 28 OCT 2011
  2. Article first published online: 19 AUG 2011
  3. Manuscript Received: 23 MAY 2011

Funded by

  • High Performance Computing CSIC

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Keywords:

  • energy gap;
  • furfuryl methacrylate;
  • kinetics;
  • modeling;
  • photopolymerization

Abstract

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A reactivity study of the most important elementary steps (propagation, intermolecular degradative transfer, and re-initiation) in free-radical polymerization of acrylfuranic systems, furfuryl acrylate (FA), and furfuryl methacrylate (FM), using the frontier molecular orbital theory is described. A qualitative explanation of reactivity trends of these steps for both systems is given based on absolute values of the SOMO/HOMO gap. The small difference between values of kp for FA and FM compared to that found for MA and MMA (equation image) is justified semi-quantitatively by applying a formulation for the change of energy in the transition state using second-order perturbation theory.

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