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Computational Optimization of Alkoxyamine-based Electrochemical Methylation

Rogers, Fergus; Noble, Dr Benjamin; Coote, Michelle

Description

Computational chemistry at the G3(MP2)-RAD//M06-2X/6-31+G(d,p)//SMD level of theory was used to study the oxidation of a test set of methyl adducts of nitroxide radicals and methyl adducts of Blatter's radical, a Kuhn verdazyl and two oxo-verdazyls. The barriers and the reaction energies of the SN2 reactions of the oxidized species with pyridine were also studied with a view to identify species with both low oxidation potentials and low SN2 barriers, so as to broaden the functional group...[Show more]

CollectionsANU Research Publications
Date published: 2020-07-23
Type: Journal article
URI: http://hdl.handle.net/1885/209087
Source: The journal of physical chemistry. A
DOI: 10.1021/acs.jpca.0c05169
Access Rights: Open Access

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