Computational Evaluation of the Oxidative Cleavage of Triazine Derivatives for Electrosynthesis
Computational chemistry was used to study the N–C bond dissociation Gibbs free energies (298 K, acetonitrile) for a test set of 54 triazine derivatives, comprising combinations of 6 triazinyl radicals with 9 different alkyl leaving groups. Results were obtained for homolytic cleavage of the neutral compound, and two possible mesolytic cleavage pathways for the oxidized form were found (cleavage to a triazinyl radical and a carbocation or cleavage to a triazinyl cation and a carbon-centered...[Show more]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry C|
|Access Rights:||Open Access|
|triazines_MS_revised.pdf||484.25 kB||Adobe PDF|
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