Substituent effects on SN 2 reaction between substituted benzyl chloride and chloride ion in gas phase

2011 ◽  
Vol 111 (5) ◽  
pp. 1013-1024 ◽  
Author(s):  
A. Ebrahimi ◽  
S. M. Habibi-Khorassani ◽  
M. Doosti
Keyword(s):  
Gas Phase ◽  
Benzyl Chloride ◽  
Substituent Effects ◽  
Chloride Ion

Experimental and theoretical investigation of gas phase complexes between chloride ion and some chloroethenes

1998 ◽  
Vol 179-180 ◽  
pp. 349-357 ◽  
Author(s):  
Alessandro Bagno ◽  
Anna Donò ◽  
Silvia Martinucci ◽  
Cristina Paradisi ◽  
Gianfranco Scorrano
Keyword(s):  
Gas Phase ◽  
Theoretical Investigation ◽  
Chloride Ion

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.

Gas phase reactions of chloride ion with aryl-substituted nitrocyclohexenes

1985 ◽  
Vol 20 (11) ◽  
pp. 677-679 ◽  
Author(s):  
K. G. Das ◽  
A. Mahender Reddy ◽  
M. Mallaiah ◽  
K. P. Madhusudanan
Keyword(s):  
Gas Phase ◽  
Chloride Ion ◽  
Gas Phase Reactions
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