Semi-empirical methods in RedOx potential calculations of substituted aromatic compounds: Parameterizations, solvation models, approximation by frontier molecular orbital energies

The accuracy of standard RedOx potential calculation in water solution by semi-empirical approximations (AM1, PM7 and RM1) with various continual solvation models (COSMO, PCM, SM5.2 and SM5C) was considered. On a wide set of electroactive compounds (121 pcs.) we showed that errors of E0RedOx calcula...

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Veröffentlicht in:	Electrochimica acta 2019-01, Vol.294, p.423-430
Hauptverfasser:	Vakulin, I.V., Bugaets, D.V., Zilberg, R.A., Maistrenko, V.N.
Format:	Artikel
Sprache:	eng
Schlagworte:	AM1 Approximation Aromatic compounds Calculation accuracy Chemical compounds Diphenols Electroactive compounds Electrode potentials Functional groups HOMO LUMO Mathematical analysis Mathematical models Molecular orbitals Molecules Organic chemicals Parameterization Phenols Phenols and quinones PM7 RM1 Solvation Solvation model Standard RedOx potentials Substituted anilines
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