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Computational Evaluation of the Oxidative Cleavage of Triazine Derivatives for Electrosynthesis

Rogers, Fergus; Coote, Michelle

Description

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]

CollectionsANU Research Publications
Date published: 2019
Type: Journal article
URI: http://hdl.handle.net/1885/203775
Source: Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.9b02272
Access Rights: Open Access

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