scholarly journals Characterization of the non-covalent docking motif in the isolated reactant complex of a double proton-coupled electron transfer reaction with cryogenic ion spectroscopy

2020 ◽  
Vol 152 (23) ◽  
pp. 234309
Author(s):  
Evan H. Perez ◽  
Fabian S. Menges ◽  
Mauricio Cattaneo ◽  
James M. Mayer ◽  
Mark A. Johnson
Keyword(s):  
Electron Transfer ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Ion Spectroscopy ◽  
Proton Coupled Electron Transfer ◽  
Covalent Docking

Proton coupled electron transfer reaction of phenols with excited state ruthenium(II) - polypyridyl complexes

2010 ◽  
Vol 24 (1) ◽  
pp. 14-21 ◽  
Author(s):  
K. Swarnalatha ◽  
E. Rajkumar ◽  
S. Rajagopal ◽  
R. Ramaraj ◽  
I. Sadhiya Banu ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Excited State ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Polypyridyl Complexes ◽  
Proton Coupled Electron Transfer

Ions Can Move a Proton-Coupled Electron-Transfer Reaction into Tunneling Regime

2011 ◽  
Vol 94 (9) ◽  
pp. 1718-1731 ◽  
Author(s):  
Cvijeta Jakobušić Brala ◽  
Viktor Pilepić ◽  
Ivana Sajenko ◽  
Ana Karković ◽  
Stanko Uršić
Keyword(s):  
Electron Transfer ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Proton Coupled Electron Transfer

Kinetics of chain reaction driven by proton-coupled electron transfer: α-hydroxyethyl radical and bromoacetate in buffered aqueous solutions

2021 ◽  
Author(s):  
Igor Sviben ◽  
Iva Džeba ◽  
Marija Bonifačić ◽  
Ivan Ljubić
Keyword(s):  
Electron Transfer ◽  
Aqueous Solutions ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Chain Reaction ◽  
Proton Coupled Electron Transfer ◽  
Kinetics Of

The calculations unravel the role of buffers in the kinetics of the proton-coupled electron transfer reaction between α-hydroxyethyl radical and bromoacetate.

scholarly journals Quasi Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

2019 ◽  
Author(s):  
Farnaz A. Shakib ◽  
Pengfei Huo
Keyword(s):  
Electron Transfer ◽  
Transfer Reaction ◽  
A Priori ◽  
Electron Transfer Reaction ◽  
Integral Approach ◽  
Direct Simulation ◽  
Diabatic States ◽  
Proton Coupled Electron Transfer ◽  
Correct Reaction ◽  
Vibronic States

We apply a recently-developed quasi-diabatic (QD) propagation scheme to simulate proton-coupled electron transfer (PCET) reactions. This scheme enables a direct interface between an accurate diabatic dynamics approach and the adiabatic vibronic states. It explicitly avoids theoretical efforts to pre-construct diabatic states for the transferring electron and proton or reformulate diabatic dynamics methods to the adiabatic representation, both of which are non-trivial tasks. Using partial linearized path-integral approach and symmetrical quasi-classical approach as the diabatic dynamics methods, we demonstrate that the QD propagation scheme provides accurate vibronic dynamics of PCET reactions and reliably predict the correct reaction mechanism without any a priori assumptions. This work demonstrates the possibility to directly simulate challenging PCET reactions by using accurate diabatic dynamics approaches and adiabatic vibronic information.

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