Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: Sequential, concerted, and complex branching mechanisms

2011 ◽  
Vol 135 (14) ◽  
pp. 144115 ◽  
Author(s):  
Alexander V. Soudackov ◽  
Anirban Hazra ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Electron Transfer ◽  
Transfer Processes ◽  
Proton Coupled Electron Transfer ◽  
Solvent Dynamics ◽  
Electron Transfer Processes

Photoactivated proton coupled electron transfer in DNA: insights from quantum mechanical calculations

2018 ◽  
Vol 207 ◽  
pp. 199-216 ◽  
Author(s):  
Lara Martinez-Fernandez ◽  
Roberto Improta
Keyword(s):  
Electron Transfer ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Transfer Processes ◽  
Proton Coupled Electron Transfer ◽  
Electron Transfer Processes ◽  
Polarizable Continuum

The energetics of the two main proton coupled electron transfer processes that could occur in DNA are determined by means of time dependent-DFT calculations, using the M052X functional and the polarizable continuum model to include solvent effect.

scholarly journals Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires

2020 ◽  
Vol 11 (15) ◽  
pp. 3820-3828 ◽  
Author(s):  
Emmanuel Odella ◽  
S. Jimena Mora ◽  
Brian L. Wadsworth ◽  
Joshua J. Goings ◽  
Miguel A. Gervaldo ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Theoretical Methods ◽  
Transfer Processes ◽  
Proton Coupled Electron Transfer ◽  
Electron Transfer Processes

Experimental and theoretical methods characterize the thermodynamics of electrochemically driven proton-coupled electron transfer processes in bioinspired constructs involving multiple proton translocations over Grotthus-type proton wires.

Models to study photoinduced multiple proton coupled electron transfer processes

2021 ◽  
Author(s):  
Walter D. Guerra ◽  
Emmanuel Odella ◽  
Maria N. Urrutia ◽  
Paul A. Liddell ◽  
Thomas A. Moore ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Transfer Processes ◽  
Proton Coupled Electron Transfer ◽  
Electron Transfer Processes

Photochemistry of phthalocyanine based on spin angular momenta: a kinetic study of fluorescent probes for ascorbic acid

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Takanori Yokoi ◽  
Kei Murata ◽  
Kazuyuki Ishii
Keyword(s):  
Electron Transfer ◽  
Ascorbic Acid ◽  
Theoretical Calculations ◽  
Transfer Processes ◽  
Proton Coupled Electron Transfer ◽  
Angular Momenta ◽  
Runge Kutta Method ◽  
Essential Nutrient ◽  
Electron Transfer Processes

Abstract Ascorbic acid, i.e., vitamin C, is a well-known essential nutrient, and has attracted considerable attention as a new candidate for cancer therapy. Previously, R2c consisting of silicon tetra-tert-butylphthalocyanine (SiPc) and two 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) radicals has been encapsulated into the hydrophobic cavity of dimeric bovine serum albumin (BSA), i.e., R2c@(BSA)2, and the system was found to behave as a highly sensitive and selective fluorescent probe for detecting ascorbic acid not only in aqueous solutions but also in vivo. In this study, kinetics of the reaction of R2c@(BSA)2 with ascorbic acid have been studied based on the temporal evolution of fluorescence. Global fitting of the concentration dependence using the Runge-Kutta method revealed the existence of stepwise two proton-coupled electron transfer processes. The rate constants for the reactions with ascorbic acid (k AA ) and ascorbate radical (k AR ) were 3 × 10 and 1 × 105 min−1 M−1, respectively, suggesting that the reaction with ascorbate radical was much faster than that with ascorbic acid. These results were further corroborated by theoretical calculations of the Gibbs free energy differences and by spin statistical factors. The analysis presented herein will aid in understanding the two proton-coupled electron transfer processes in the reaction with ascorbic acid.

Proton-Coupled Electron-Transfer Processes in Photosystem II Probed by Highly Resolvedg-Anisotropy of Redox-Active Tyrosine YZ

2011 ◽  
Vol 133 (12) ◽  
pp. 4655-4660 ◽  
Author(s):  
Hideto Matsuoka ◽  
Jian-Ren Shen ◽  
Asako Kawamori ◽  
Kei Nishiyama ◽  
Yasunori Ohba ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Photosystem Ii ◽  
Transfer Processes ◽  
Proton Coupled Electron Transfer ◽  
Redox Active ◽  
Electron Transfer Processes

Tyrosine Analogues for Probing Proton-Coupled Electron Transfer Processes in Peptides and Proteins

2010 ◽  
Vol 132 (2) ◽  
pp. 863-872 ◽  
Author(s):  
Susheel J. Nara ◽  
Luca Valgimigli ◽  
Gian Franco Pedulli ◽  
Derek A. Pratt
Keyword(s):  
Electron Transfer ◽  
Transfer Processes ◽  
Proton Coupled Electron Transfer ◽  
Electron Transfer Processes
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