Blended hydrogen atom abstraction and proton-coupled electron transfer mechanisms of closed-shell molecules

2012 ◽  
Vol 3 (6) ◽  
pp. 1903 ◽  
Author(s):  
Chunsen Li ◽  
David Danovich ◽  
Sason Shaik
Keyword(s):  
Electron Transfer ◽  
Hydrogen Atom ◽  
Closed Shell ◽  
Hydrogen Atom Abstraction ◽  
Proton Coupled Electron Transfer ◽  
Transfer Mechanisms

Atmospheric formation of the NO3 radical from gas-phase reaction of HNO3 acid with the NH2 radical: proton-coupled electron-transfer versus hydrogen atom transfer mechanisms

2014 ◽  
Vol 16 (36) ◽  
pp. 19437-19445 ◽  
Author(s):  
Josep M. Anglada ◽  
Santiago Olivella ◽  
Albert Solé
Keyword(s):  
Electron Transfer ◽  
Hydrogen Atom ◽  
Hydrogen Atom Transfer ◽  
Atom Transfer ◽  
Phase Reaction ◽  
Electron Transfer Mechanism ◽  
Proton Coupled Electron Transfer ◽  
No3 Radical ◽  
Transfer Mechanisms ◽  
Atmospheric Formation

The amidogen radical abstracts the hydrogen from nitric acid through a proton coupled electron transfer mechanism rather than by an hydrogen atom transfer process.

scholarly journals Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?

2019 ◽  
Vol 141 (43) ◽  
pp. 17236-17244 ◽  
Author(s):  
Mukunda Mandal ◽  
Courtney E. Elwell ◽  
Caitlin J. Bouchey ◽  
Timothy J. Zerk ◽  
William B. Tolman ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Hydrogen Atom ◽  
Hydrogen Atom Transfer ◽  
Hydrogen Atom Abstraction ◽  
Atom Transfer ◽  
Proton Coupled Electron Transfer

THEORETICAL STUDIES ON THE COUPLING INTERACTIONS AND SELF-EXCHANGE REACTION MECHANISMS IN THE COMPLEXES OF NO WITH ONH AND NOH

2008 ◽  
Vol 07 (03) ◽  
pp. 435-446 ◽  
Author(s):  
PING LI ◽  
XIAOYAN XIE ◽  
YUXIANG BU ◽  
WEIHUA WANG ◽  
NANA WANG ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Exchange Reaction ◽  
Reaction Mechanisms ◽  
Natural Bond Orbital ◽  
Theoretical Studies ◽  
Exchange Reactions ◽  
Electron Transfer Mechanism ◽  
Proton Coupled Electron Transfer ◽  
Planar Geometries ◽  
Transfer Mechanisms

The coupling interactions and self-exchange reaction mechanisms between NO and ONH (NOH) have been systematically investigated at the B3LYP/6-311++G** level of theory. All the equilibrium complexes are characterized by the intermolecular H-bonds and co-planar geometries. The cisoid NOH/ON species is the most stable one among all the complexes considered due to the formation of an N – N bond. Moreover, all the cisoid complexes are found to be more stable than the corresponding transoid ones. The origin of the blueshifts occurring in the selected complexes has been explored, employing the natural bond orbital (NBO) calculations. Additionally, the proton transfer mechanisms for the self-exchange reactions have been proposed, i.e. they can proceed via the three-center proton-coupled electron transfer or five-center cyclic proton-coupled electron transfer mechanism.

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