A Theoretical Study of the Iminoxyl/Oxime Self-Exchange Reaction. A Five-Center, Cyclic Proton-Coupled Electron Transfer

2005 ◽  
Vol 127 (18) ◽  
pp. 6693-6699 ◽  
Author(s):  
Gino A. DiLabio ◽  
K. U. Ingold
Keyword(s):  
Electron Transfer ◽  
Exchange Reaction ◽  
Theoretical Study ◽  
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.

scholarly journals Theoretical Study of Shallow Distance Dependence of Proton-Coupled Electron Transfer in Oligoproline Peptides

2020 ◽  
Vol 142 (32) ◽  
pp. 13795-13804
Author(s):  
Pengfei Li ◽  
Alexander V. Soudackov ◽  
Brian Koronkiewicz ◽  
James M. Mayer ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Electron Transfer ◽  
Theoretical Study ◽  
Proton Coupled Electron Transfer ◽  
Distance Dependence

scholarly journals Theoretical Study of C–H Bond Cleavage via Concerted Proton-Coupled Electron Transfer in Fluorenyl-Benzoates

2018 ◽  
Vol 140 (46) ◽  
pp. 15641-15645 ◽  
Author(s):  
Elvira R. Sayfutyarova ◽  
Zachary K. Goldsmith ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Electron Transfer ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Proton Coupled Electron Transfer

scholarly journals Proton-coupled Electron Transfer Reactivities of Electronically Divergent Heme Superoxide Intermediates: A Kinetic, Thermodynamic, and Theoretical Study

2021 ◽  
Author(s):  
Pritam Mondal ◽  
Izumi Ishigami ◽  
Emilie Gérard ◽  
Chaeeun Lim ◽  
Syun-Ru Yeh ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Theoretical Study ◽  
Proton Coupled Electron Transfer

Heme superoxides are one of the most versatile metallo-intermediates in biology, and they mediate a vast variety of oxidation and oxygenation reactions involving O¬2(g). Overall proton-coupled electron transfer (PCET) processes...

scholarly journals Theoretical study of kinetics of proton coupled electron transfer in photocatalysis

2020 ◽  
Vol 152 (12) ◽  
pp. 124705
Author(s):  
Yvelin Giret ◽  
Pu Guo ◽  
Li-Feng Wang ◽  
Jun Cheng
Keyword(s):  
Electron Transfer ◽  
Theoretical Study ◽  
Proton Coupled Electron Transfer ◽  
Kinetics Of
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