Where Does the Electron Go? Electron Distribution and Reactivity of Peptide Cation Radicals Formed by Electron Transfer in the Gas phase

2008 ◽  
Vol 130 (27) ◽  
pp. 8818-8833 ◽  
Author(s):  
Xiaohong Chen ◽  
Changtong Hao
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Electron Distribution ◽  
Cation Radicals

Ion/Molecule Reactions of Cation Radicals Formed from Protonated Polypeptides via Gas-Phase Ion/Ion Electron Transfer

2006 ◽  
Vol 128 (36) ◽  
pp. 11792-11798 ◽  
Author(s):  
Yu Xia ◽  
Paul A. Chrisman ◽  
Sharon J. Pitteri ◽  
David E. Erickson ◽  
Scott A. McLuckey
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Cation Radicals ◽  
Ion Molecule Reactions ◽  
Gas Phase Ion

scholarly journals The Substitution Effect on Reaction Enthalpies of Antioxidant Mechanisms of Juglone and Its Derivatives in Gas and Solution Phase: DFT Study

2018 ◽  
Vol 2018 ◽  
pp. 1-10 ◽  
Author(s):  
Aymard Didier Tamafo Fouegue ◽  
Désiré Bikélé Mama ◽  
Julius Numbonui Ghogomu ◽  
Younang Elie ◽  
Marie-Annie Etoh
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Substitution Effect ◽  
Hydrogen Atom Transfer ◽  
Solution Phase ◽  
Cation Radicals ◽  
Density Maps ◽  
Relationship Of ◽  
Antioxidant Mechanisms ◽  
Reactivity Order

We examined the structure-reaction enthalpies-antioxidant activity relationship of the molecule library built around juglone and its derivatives at B3LYP/6-31+G(d,p) level. Three major antioxidant mechanisms (hydrogen atom transfer (HAT), single electron transfer-proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET)) have been investigated in five solvents and in the gas phase. The delocalization of the unpaired electrons in the radicals or cation radicals has been explored by the natural bond orbital analysis and the interpretation of spin density maps. The results obtained have proven that the HAT mechanism is the thermodynamically preferred mechanism in the gas phase. But, in the solution phase, the SPLET mechanism has been shown to be more predominant than HAT. The reactivity order of compounds towards selected reactive oxygen species has also been studied.

Electron Transfer and Ligand Addition to Atomic Mercury Cations in the Gas Phase:  Kinetic and Equilibrium Studies at 295 K

2006 ◽  
Vol 45 (24) ◽  
pp. 9646-9653 ◽  
Author(s):  
Xiang Zhao ◽  
Eric Flaim ◽  
Lise Huynh ◽  
Michael J. Y. Jarvis ◽  
Ping Cheng ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Equilibrium Studies ◽  
Ligand Addition ◽  
Atomic Mercury
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