Abstract
In this work, quantum chemical analysis have been done to study the structure and antioxidant activity (AA) of dihydrocaffeic acid (DHCA) based on the density functional theory (DFT). Structural optimization and thermochemical calculations of the neutral, radical and ionic forms of DHCA have been carried out by DFT-B3LYP/6-311G(d,p) approach. Systematic study of reaction enthalpies related with the hydrogen atom transfer (HAT), single electron transfer proton transfer (SET-PT) and sequential proton loss and electron transfer (SPLET) have also been calculated in gas and water. Global Molecular Descriptors (GMD) and Non-Linear Optical (NLO) properties have been calculated by using the same theory. The interaction between donors and acceptors and stabilization energy have been determined with the help of Natural Bond Orbital (NBO) tool.
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