Substituent Effects in Gas-Phase Substitutions and Eliminations:  β-Halo Substituents. Solvation Reverses SN2 Substituent Effects

2001 ◽  
Vol 123 (13) ◽  
pp. 3081-3091 ◽  
Author(s):  
Scott Gronert ◽  
Lawrence M. Pratt ◽  
Shanthi Mogali
Keyword(s):  
Gas Phase ◽  
Substituent Effects

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.

scholarly journals Inductive Substituent Effects:  Metal Surfaces versus the Gas Phase†

2000 ◽  
Vol 104 (14) ◽  
pp. 3280-3285 ◽  
Author(s):  
Mark T. Buelow ◽  
Andrew J. Gellman
Keyword(s):  
Gas Phase ◽  
Metal Surfaces ◽  
Substituent Effects
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