ArticleThe journal of physical chemistry. A2021
The Fundamental and Underrated Role of the Base Electrolyte in the Polymerization Mechanism. The Resorcinol Case Study.
Article in The journal of physical chemistry. A, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Differential Pulse Voltammetric Analysis of Cannabidiol on Fluorine-Doped Tin Oxide (FTO) Electrode Interface: Quantification in Pharmaceutical Oil with Assessment of Electrode Surface Stability.Sensors (Basel, Switzerland) · 2026Article
- Comparison between Electropolymers of 3,5-Dihydroxybenzoic Acid and 2',6'-Dihydroxyacetophenone in Dimethyl Sulfoxide and Their Analytical Performance towards Selected Analytes with the Role of the Washing Liquid.Molecules (Basel, Switzerland) · 2024Article
- Chiral "doped" MOFs: an electrochemical and theoretical integrated study.Frontiers in chemistry · 2023Article
- On the Dynamics of the Carbon-Bromine Bond Dissociation in the 1-Bromo-2-Methylnaphthalene Radical Anion.Molecules (Basel, Switzerland) · 2022Article
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Authors and funding
4 authors.
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Abstract
The Kane-Maguire polymerization mechanism is disassembled at a molecular level by using DFT-based quantum mechanical calculations. Resorcinol electropolymerization is selected as a case study. Stationary points (transition states and intermediate species) leading to the formation of the dimer are found on the potential energy surface (PES), and elementary reactions involved in the dimer formation are characterized. The latter allow to further propagate the polymerization chain reaction, when applied recursively. In this paper, the fundamental role of the sulfate anion (a typical base electrolyte) is addressed. Investigation of the PES in terms of both stationary-state properties and of ab initio molecular dynamics results (dynamic reaction coordinate) allows the appreciation in detail of the critical role of the base electrolyte anion in making the proton dissociation from the initial radical ion, a feasible (downhill in energy) process.
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Registered trials
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