Affiliation:
1. Department of Chemistry, Dibrugarh University, Dibrugarh, Assam, India-786004, India
Abstract
We analyze the antioxidant property of four phenolic compounds i.e., gallic acid, methyl gallate, ethyl gallate, and 4, 5-dihydroxy 3-methoxy benzoic acid through the determination of bond dissociation enthalpy (BDE), vertical ionization potential ( IPv) in gas phase as well as in six different solvent medium. The theoretical trends of these phenolic compounds, based on BDE and IP, is compared with the scavenging activity towards HOCl . In addition, we compute and analyze the values of the density-based reactivity descriptors such as chemical potential, hardness, electrophilicity, and local softness.
Publisher
World Scientific Pub Co Pte Ltd
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
33 articles.
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