Skip navigation
Skip navigation

Computational design of pH-switchable control agents for nitroxide mediated polymerization

Gryn'ova, Ganna; Smith, Leesa; Coote, Michelle


In the present work we use accurate quantum chemistry to evaluate several known and novel nitroxides bearing acid–base groups as pH-switchable control agents for room temperature NMP. Based on G3(MP2,CC)(+)//M06-2X/6-31+G(d) calculations with UAKS-CPCM/M06-2X/6-31+G(d) solvation corrections, a number of novel nitroxides are predicted to be suitable for controlled polymerization of bulk styrene at room temperature when deprotonated (i.e. negatively charged), while remaining inert when...[Show more]

CollectionsANU Research Publications
Date published: 2017
Type: Journal article
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/C7CP04337F
Access Rights: Open Access

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator