Abstract
The importance of hydrogen atom transfer (HAT) reaction has been realized in various fields, ranging from atmospheric chemistry to biological processes. HAT is noteworthy in exploring phenolic antioxidants as these molecules scavenge harmful reactive free radicals through this popular pathway. The determining index of the HAT reaction is the bond dissociation enthalpy (BDE). This article proposes a theoretical model for estimating the OH BDE, a key concept for assessing HAT reactions. The model is shown to have high accuracy, and is computationally cheaper than the conventional methods of computing BDE. It has been tested with 35 polyphenolic systems having antioxidant activity involved through the HAT mechanism. Further, topological parameters within the QTAIM are computed along with the hydrogen bond energies to understand the intramolecular hydrogen bonding in such polyphenolic systems undergoing HAT reactions.
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