EHOMOEnergy of the Highest Occupied Molecular Orbital
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Keywords: Antioxidant, Ferulic acid, substituent effect, DFT, EHOMO.
Also the correlations of calculated enthalpies with corresponding EHOMO values and Hammett constants of substituents were investigated.
Dependence of Calculated Reaction Enthalpies ofFerulic Acid Derivatives on Corresponding EHOMO
In this paper, found EHOMO for ferulic acid in the gas phase and water are 5.
These reveal that in the case of EWGsubstituents, EHOMO values become more negative, while the presence EDGsubstituents results in less negative EHOMO values.