Theoretical Study of the Peripheral Disulfide Bridge Substituent Effects on the Antioxidant Properties of Naphthyridine Diol Derivatives

2010 ◽  
Vol 114 (2) ◽  
pp. 1008-1016 ◽  
Author(s):  
Ao Yu ◽  
Jian Wang ◽  
Xiaosong Xue ◽  
Yongjian Wang
Keyword(s):  
Theoretical Study ◽  
Antioxidant Properties ◽  
Substituent Effects ◽  
Disulfide Bridge

Theoretical insight into the substituent effects on the antioxidant properties of 8-hydroxyquinoline derivatives in gas phase and in polar solvents

2018 ◽  
Vol 96 (5) ◽  
pp. 453-458
Author(s):  
Anes El-Hadj Saïd ◽  
Sidi Mohamed Mekelleche ◽  
Taki-Eddine Ahmed Ardjani
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Antioxidant Properties ◽  
Substituent Effects ◽  
Hydrogen Atom Transfer ◽  
Polar Solvents ◽  
Antioxidant Power ◽  
Theoretical Insight ◽  
Insight Into

The objective of this work is to perform a theoretical analysis of the antioxidant properties of a series of 8-hydroxyquinolines (8-HQs) to rationalize the available experimental results and to design new potent 8-HQ derivatives. The study was carried out in gas phase and in methanol at the DFT/B3LYP/ 6-311++G(d,p) computational level. The formation of stable ArO• radicals is discussed on the basis of different mechanisms, namely, hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT), and single proton loss electron transfer (SPLET). The obtained results show that the HAT mechanism is, thermodynamically, more favoured in gas phase, whereas the SPLET pathway is more favoured in polar solvents. The calculated thermochemical descriptors allow classification of the antioxidant power of the studied compounds.

Theoretical study of substituent effects. Analysis of steric repulsion by means of paired interacting orbitals

1989 ◽  
Vol 54 (11) ◽  
pp. 2568-2573 ◽  
Author(s):  
Hiroshi Fujimoto ◽  
Yoshitaka Mizutani ◽  
Jun Endo ◽  
Yasuhisa Jinbu
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Steric Repulsion

Experimental and Theoretical Study of Substituent Effects of Iodonitrobenzenes

2007 ◽  
Vol 111 (40) ◽  
pp. 10105-10110 ◽  
Author(s):  
Li Yao ◽  
Lin Du ◽  
Maofa Ge ◽  
Chunping Ma ◽  
Dianxun Wang
Keyword(s):  
Theoretical Study ◽  
Substituent Effects
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