Computational Optimization of Alkoxyamine-based Electrochemical Methylation
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]
|Collections||ANU Research Publications|
|Source:||The journal of physical chemistry. A|
|Access Rights:||Open Access|
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