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A theoretical study of antioxidant activity of some Schiff bases derived from biologically important phenolic aldehydes and phenylenediamines
Author(s) -
Borgohain Romesh,
Handique Jyotirekha G.,
Guha Ankur Kanti,
Pratihar Sanjay
Publication year - 2018
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3757
Subject(s) - chemistry , enthalpy , bond dissociation energy , computational chemistry , antioxidant , dissociation (chemistry) , density functional theory , phenol , organic chemistry , biological activity , thermodynamics , physics , biochemistry , in vitro
Abstract Because of their numerous biological as well as industrial importance, the study of Schiff bases is an emerging field for the researchers, in recent time. In this study, we have designed some Schiff bases derived from biologically important precursors. The antioxidant activities of the designed compounds are thoroughly studied theoretically using density functional theory taking various parameters like bond dissociation enthalpy, ionization enthalpy, proton dissociation enthalpy, and electron transfer enthalpy followed by the study of effects of solvent, spin density, and molecular orbital on antioxidant activity of the compounds. The comparison of antioxidant activity of the compounds with that of phenol and their parent aldehydes reveals the superior antioxidant activity of the designed compounds. This study contributes towards the information of an important bridge between bioorganic and computational chemistry.