Quantum Chemical Prediction of Redox Potential Apply to Phenolic Derivatives

Abstract

Reliable 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%.