Specificity of Counterion Binding to a Conjugated Polyelectrolyte: A Combined Molecular Dynamics and NOESY Investigation - Sorbonne Université
Journal Articles Macromolecules Year : 2020

Specificity of Counterion Binding to a Conjugated Polyelectrolyte: A Combined Molecular Dynamics and NOESY Investigation

Abstract

Poly(thiophen-3-ylacetic acid) (PTAA) is a representative of conjugated polyelectrolytes which are used in many optoelectronics devices. The performance of these devices is affected by the polymer conformation, which, among others, depends on the nature of the counterion. In this study, the binding of tetrabutylammonium counterions (TBA +) on PTAA was determined using a combination of nuclear Overhauser effect spectroscopy (NOESY) and molecular dynamics (MD) simulation. It was found that TBA + ions specifically bind on the hydrophobic main chain of PTAA, while, according to MD simulations, alkali counterions predominantly bind in the vicinity of negatively charged carboxylic groups located on side chains. The MD trajectories were used to compute the relaxation matrices and the NOESY spectra. With the help of these latter calculations, the changes of intensities in experimental NOESY spectra upon binding of TBA + ions to PTAA were interpreted.

Domains

Polymers
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Origin Publication funded by an institution

Dates and versions

hal-02497554 , version 1 (15-12-2021)

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Cite

Gregor Hostnik, Črtomir Podlipnik, Guillaume Mériguet, Janez Cerar. Specificity of Counterion Binding to a Conjugated Polyelectrolyte: A Combined Molecular Dynamics and NOESY Investigation. Macromolecules, 2020, 53 (4), pp.1119-1128. ⟨10.1021/acs.macromol.9b02161⟩. ⟨hal-02497554⟩
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