MESP topological studies to enhance our understanding of molecular reactivity substituent effects, cooperativity, and noncovalent interactions, employing MESP analysis for a comprehensive exploration. The V(r) explicitly represents the complete charge distribution, encompassing both electrons and nuclei within the system. According to electrostatic potential values on the isodensity surface of a molecule are valuable parameters for investigating the strength and directionality of σhole interactions across various molecular systems . In Figure , the carbonyl oxygen exhibits the lowest Vs,min at -49.6 kcal/mol, while the highest Vs,max of 84.1 kcal/mol is associated with the hydrogen atom of the hydroxyl functional group. Several other studies have employed surface parameters for their analyses . In Figure