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Issue 3, 2017
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Theoretical basis for the stabilization of charges by radicals on electrified polymers

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Abstract

Quantum mechanical calculations at various levels of theory indicate that charges (both “+” and “−”) on organic polymers can be stabilized by radicals on nearby polymer chains. The stabilization mechanism is based on the formation of intermolecular odd-electron, two-center bonds with possible concomitant spin density redistribution (depending on the polymer and the number and type of proximal heteroatoms). This result is in line with our previous experimental demonstrations that on various types of polymers charged by contact electrification, radicals co-localize and help stabilize proximal charges (of either polarity). The principle of intramolecular charge-radical stabilization we now confirm on a fundamental level might have ramifications for the design of other macromolecular systems in which chemical reactivity is controlled by radicals flanking the charged groups or by charged groups flanking the radicals.

Graphical abstract: Theoretical basis for the stabilization of charges by radicals on electrified polymers

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Supplementary files

Article information


Submitted
18 Jun 2016
Accepted
14 Nov 2016
First published
23 Nov 2016

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2017,8, 2025-2032
Article type
Edge Article

Theoretical basis for the stabilization of charges by radicals on electrified polymers

T. Mazur and B. A. Grzybowski, Chem. Sci., 2017, 8, 2025
DOI: 10.1039/C6SC02672A

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