Depolymerization of Free-Radical Polymers with Spin Migrations

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Tianrong YuZhigang Wang

Abstract

The mechanism of depolymerization is one of the most essential issues in chemical engineering and materials science. In this work, we investigate the depolymerization reactions of three typical free-radical poly(alpha-methylstyrene) tetramers by using first-principles density functional theory. The calculated results show that these reactions all need to overcome the energy barriers in the range of 0.58 to 0.77 eV, and that breaking the C-C bond at the chain end leads to the dissociation of alpha-methylstyrene monomers from the polymers. Electronic-structure analysis indicates that the reactions occur easily at the CR3 unsaturated end, and that the frontier molecular orbitals that participate in the reactions are mainly localized at the unsaturated ends. Meanwhile, spin population analysis presents the unique net spin-transfer process in free-radical depolymerization reactions. We hope the current findings can contribute to understanding the free-radical depolymerization mechanism and help guide future experiments.

References

Jan 1, 1996·Biomaterials·A Göpferich
Mar 26, 1998·International Journal of Biological Macromolecules·V DeguineL Robert
Sep 15, 1988·Physical Review A: General Physics·A D Becke
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 6, 2006·Proceedings of the National Academy of Sciences of the United States of America·Xiaoguang BaoJerzy Leszczynski
Oct 1, 2010·Nano Letters·Troels MarkussenKristian S Thygesen
Dec 17, 2010·Nature Chemistry·Tingbin LimWei Ji
Apr 8, 2011·Chemistry : a European Journal·Virginia M RobertsJohannes A Lercher
Oct 25, 2011·Journal of the American Chemical Society·Ted H YuWilliam A Goddard
Oct 16, 2012·Chemistry : a European Journal·Chuanjin TianRuhong Zhou
Apr 13, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Houyang Chen, Eli Ruckenstein
Feb 19, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Jinyun YuanHouyang Chen
Feb 28, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·N KarthikeyanS Periandy

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Citations

May 18, 2019·Physical Chemistry Chemical Physics : PCCP·Yu ZhuZhigang Wang
May 10, 2017·Journal of Molecular Modeling·Shide HuYongjian Tang

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