Molecular Investigations of the Newly Synthesized Azomethines as Antioxidants: Theoretical and Experimental Studies.
Curr Mol Med
; 19(6): 419-433, 2019.
Article
em En
| MEDLINE
| ID: mdl-31072290
ABSTRACT
BACKGROUND:
In this study, the antioxidant property of new synthesized azomethins has been investigated as theoretical and experimental. METHODS ANDRESULTS:
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.Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Compostos Azo
/
Tiossemicarbazonas
/
Antioxidantes
Idioma:
En
Revista:
Curr Mol Med
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Belarus