Solvent-assisted multistage nonequilibrium electron transfer in rigid supramolecular systems: Diabatic free energy surfaces and algorithms for numerical simulations

2018 ◽  
Vol 148 (10) ◽  
pp. 104107 ◽  
Author(s):  
Serguei V. Feskov ◽  
Anatoly I. Ivanov
Keyword(s):  
Electron Transfer ◽  
Free Energy ◽  
Numerical Simulations ◽  
Supramolecular Systems ◽  
Nonequilibrium Electron ◽  
Energy Surfaces

scholarly journals Two-Dimensional Free Energy Surfaces for Electron Transfer Reactions in Solution

2008 ◽  
Vol 2008 ◽  
pp. 1-8 ◽  
Author(s):  
Shigeo Murata ◽  
Maged El-Kemary ◽  
M. Tachiya
Keyword(s):  
Electron Transfer ◽  
Free Energy ◽  
Nonpolar Solvent ◽  
Final States ◽  
Free Energies ◽  
Intermolecular Electron Transfer ◽  
Exciplex Formation ◽  
Orientational Polarization ◽  
Distance Dependence ◽  
Energy Surfaces

Change in intermolecular distance between electron donor (D) and acceptor (A) can induce intermolecular electron transfer (ET) even in nonpolar solvent, where solvent orientational polarization is absent. This was shown by making simple calculations of the energies of the initial and final states of ET. In the case of polar solvent, the free energies are functions of both D-A distance and solvent orientational polarization. On the basis of 2-dimensional free energy surfaces, the relation of Marcus ET and exciplex formation is discussed. The transient effect in fluorescence quenching was measured for several D-A pairs in a nonpolar solvent. The results were analyzed by assuming a distance dependence of the ET rate that is consistent with the above model.

Modeling the free energy surfaces of electron transfer in condensed phases

2000 ◽  
Vol 113 (13) ◽  
pp. 5413 ◽  
Author(s):  
Dmitry V. Matyushov ◽  
Gregory A. Voth
Keyword(s):  
Electron Transfer ◽  
Free Energy ◽  
Condensed Phases ◽  
Energy Surfaces

Stoichiometry alone can steer supramolecular systems on complex free energy surfaces with high selectivity

Chem ◽  
2021 ◽  
Author(s):  
Dávid Komáromy ◽  
Theodora Tiemersma-Wegman ◽  
Johan Kemmink ◽  
Giuseppe Portale ◽  
Paul R. Adamski ◽  
...  
Keyword(s):  
Free Energy ◽  
High Selectivity ◽  
Supramolecular Systems ◽  
Energy Surfaces
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