Molecular Investigations of the Newly Synthesized Azomethines as Antioxidants: Theoretical and Experimental Studies.

Abstract:

BACKGROUND:In this study, the antioxidant property of new synthesized azomethins has been investigated as theoretical and experimental. METHODS AND RESULTS:Density functional theory (DFT) was employed to investigate the Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (µ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to deduce scavenging action of the two new synthesized azomethines (FD-1 and FD-2). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. Comparison of BDE of FD-1 and FD-2 indicate the weal antioxidant potential of these structures. CONCLUSION:FD-1 and FD-2 have very high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.

journal_name

Curr Mol Med

authors

Shahab S,Sheikhi M,Filippovich L,Dikusar E,Pazniak A,Rouhani M,Kumar R

doi

10.2174/1566524019666190509102620

subject

Has Abstract

pub_date

2019-01-01 00:00:00

pages

419-433

issue

6

eissn

1566-5240

issn

1875-5666

pii

CMM-EPUB-98423

journal_volume

19

pub_type

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