10.26434/chemrxiv.9996155.v1
Jessica C. Ortiz-Rodríguez
Juan A. Santana
Dalvin D Méndez-Hernández
Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions
2019
ChemRxiv
Redox potentials
aqueous solutions
linear correlations
explicit solvation
2019-10-21 21:01:30
article
https://chemrxiv.org/articles/preprint/Linear_Correlation_Models_for_the_Redox_Potential_of_Organic_Molecules_in_Aqueous_Solutions/9996155
<p>In this study we use the molecular orbital energy approximation (MOEA) and the energy difference approximation (EDA) to build linear correlation models for the redox potentials of 53 organic compounds in aqueous solutions. The molecules evaluated include nitroxides, phenols and amines. Both the MOEA and EDA methods yield similar correlation models, however the MOEA method is less computationally expensive. Correlation coefficients (R2) below 0.3 and mean absolute errors above 0.25 V were found for correlation models built without solvent effects. When explicit water molecules and a continuum solvent model are added to the calculations, correlation coefficients close to 0.8 are reached and mean absolute errors below 0.18 V are obtained. The incorporation of solvent effects is necessary for good correlation models, particularly for redox processes of charged molecules in aqueous solutions. A comparison of the correlation models from different methodologies is provided.<br></p>