+44 1625708989Quantum Chemical Prediction of Redox Potential Apply to Phenolic Derivatives
Author(s): Chabi Doco R, Kpota Houngue MTA, Koudjina S, Kpotin GA, Atohoun YGSReliable prediction of oxidation-reduction potential in phenolic compounds involves determination of quantum and molecular descriptors. In this work, the redox potential of set of thirty-one (31) molecules was determined using seven different quantum descriptors and one molecular descriptor. The calculations, performed at the SWN/6- 31G, HF/6-31G and AM1 theory level allowed us to establish the Quantitative Structure-Property Relationship (QSPR) analysis of substituted phenols that can predict redox potential with confidence level of over 95%.
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