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Water-Redox-MOE-DDMH.pdf (403.79 kB)

Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions

preprint
submitted on 17.10.2019, 16:39 and posted on 21.10.2019, 21:01 by Jessica C. Ortiz-Rodríguez, Juan A. Santana, Dalvin D Méndez-Hernández

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.

Funding

“Fondo Institucional para el Desarrollo de la Investigación (FIDI)" of the University of Puerto Rico at Cayey

University of Puerto Rico at Cayey-RISE Program

National Institute of General Medical Sciences

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Puerto Rico Louis Stokes Alliance For Minority Participation (PR-LSAMP)

Advancing Competitive Biomedical Research in Puerto Rico

National Institute of General Medical Sciences

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Awards 1010094 and 1002410 from the Experimental Program to Stimulate Competitive Research (EPSCoR) program of the National Science Foundation (NSF).

History

Email Address of Submitting Author

dalvin.mendez@upr.edu

Institution

University of Puerto Rico at Cayey

Country

Puerto Rico

ORCID For Submitting Author

0000-0001-5659-415X

Declaration of Conflict of Interest

The authors declare no conflict of interest.

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