scholarly journals Synthesis, antioxidant activity, and density functional theory study of some novel 4-[(benzo[d]thiazol-2-ylimino)methyl]phenol derivatives: a comparative approach for the explanation of their radical scavenging activities

2021 ◽  
Vol 16 (1) ◽  
pp. 35
Author(s):  
Mohammadhossein Asgarshamsi ◽  
Afshin Fassihi ◽  
Farshid Hassanzadeh ◽  
Lotfollah Saghaei ◽  
AhmadMovahedian Attar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Density Functional ◽  
Radical Scavenging ◽  
Comparative Approach ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Phenol Derivatives

The Theory Investigation for the Antioxidant Activity of Phloretin: A Comparation with Naringenin

2014 ◽  
Vol 513-517 ◽  
pp. 359-362
Author(s):  
Ming Xun Yan ◽  
Jin Dong Gong ◽  
Ping Shen ◽  
Chang Ying Yang
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Density Functional ◽  
Radical Scavenging ◽  
Basis Set ◽  
Hydroxyl Groups ◽  
Bond Dissociation Energies ◽  
Functional Theory ◽  
Dissociation Energies ◽  
Radical Scavenging Properties

Density functional theory (DFT) calculations, based on B3LYP/6-311G (d, p) basis set, were performed to evaluate the OH bond dissociation energies (BDEs) for phloretin, compared with naringenin, in order to assess the contribution of hydroxyl groups at different position to the radical-scavenging properties. It is indicated clearly that A6 OH is determined as the weakest O-H bond, give rise to the smallest BDE, 73.98 kcal/mol. BDE of B4 OH decreases 2.5 kcal/mol in benzene, very close to that of A6OH, indicated that B4 OH group is also mainly contributed to the reaction with free radicals, especially in non-polar environments.

scholarly journals Synthesis, antioxidant activity, and density functional theory study of catechin derivatives

RSC Advances ◽  
2017 ◽  
Vol 7 (85) ◽  
pp. 54136-54141 ◽  
Author(s):  
Jing Wang ◽  
Han Tang ◽  
Bo Hou ◽  
Pan Zhang ◽  
Qi Wang ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
H Nmr ◽  
C Nmr

Catechin derivatives were synthesized, and their structures were characterized by 1H-NMR, 13C-NMR, and mass spectrometry.

Antioxidant activity of fraxetin and its regeneration in aqueous media. A density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (95) ◽  
pp. 52920-52932 ◽  
Author(s):  
M. E. Medina ◽  
C. Iuga ◽  
J. R. Álvarez-Idaboy
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Density Functional ◽  
Aqueous Media ◽  
Density Functional Theory Study ◽  
Functional Theory

Fraxetin is an excellent and versatile antioxidant in aqueous media. In addition it regenerates, scavenging two radical equivalents per cycle.

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