DFT study of HOMO structural map of β-diketones and β-ketoesters; towards prediction of electrochemical oxidation.

In this study, anodic oxidation potentials of a training set of the selected 14 β-diketones and β-diketoesters were measured by means of cyclic voltammetry on a glassy carbon electrode and correlated with the highest occupied molecular orbital (HOMO) calculated at the #B3LYP/6-311+G** level. HOMO energy level and HOMO structural map were used to make a powerful model to classify molecules which show similar chemical and electrochemical behaviours. The linear correlation between anodic peak potential,EpA, andEHOMOof classified compounds, certifies that they have the same mechanism of the electron transfer reaction. [ABSTRACT FROM AUTHOR]