Energy gap dependence of spin-inverted electron transfer within geminate radical pairs formed by the quenching of phosphorescent states in polar solvents

1987 ◽  
Vol 91 (16) ◽  
pp. 4365-4370 ◽  
Author(s):  
Takeshi. Ohno ◽  
Akio. Yoshimura ◽  
Hiroshi. Shioyama ◽  
Noboru. Mataga
Keyword(s):  
Electron Transfer ◽  
Energy Gap ◽  
Radical Pairs ◽  
Polar Solvents

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.

B-H and O-H bonds activation via a single electron transfer of frustrated radical pairs

2021 ◽  
Author(s):  
Yanlin Pan ◽  
Jie Cui ◽  
Yongliang Wei ◽  
Zhaochao Xu ◽  
Tongdao Wang
Keyword(s):  
Electron Transfer ◽  
Bond Activation ◽  
Single Electron ◽  
Single Electron Transfer ◽  
Radical Pairs ◽  
Tempo Radical

The rare examples of B-H bond activation in frustrated radical pairs regime have been observed by treatment of TEMPO radical with Piers’ borane HB(C6F5)2 or bis-borane, respectively. The resulting concomitant...

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