A modified two-sphere model for solvent reorganization energy in electron transfer
Literature Information
Han-Yu Wu, Hai-Sheng Ren, Quan Zhu, Xiang-Yuan Li
In this work, the solvent reorganization energy is formulated within the framework of classical thermodynamics, by adding some external charges to construct a constrained equilibrium state. The derivation clearly shows that the reorganization energy is exactly the polarization cost for the inertial part of the polarization. We perform our derivation just within the framework of the first law of thermodynamics, and the final form of the reorganization energy is completely the same as that we gave in our recent work by defining a nonequilibrium solvation free energy. With the two-sphere model approximation, our solvent reorganization energy is derived as . This amends Marcus' model by a factor of (ε−1op − ε−1s)/(1 − ε−1s), which is coupled with the solvent polarity. Making use of the modified expression of solvent reorganization energy, two recently reported electron transfer processes are investigated in representative solvents. The results show that our formula can well reproduce the experimental observations.
Recommended Journals

Journal of Physics and Chemistry of Solids

Israel Journal of Chemistry

Organic Preparations and Procedures International

Russian Chemical Reviews

Fibre Chemistry

Journal of Organometallic Chemistry

Science Progress

Journal of Medicinal Chemistry

Molecular Pharmacology

European Journal of Wood and Wood Products
Related Literature
Behavior of superoxide radicals formed on TiO2 powder photocatalysts studied by a chemiluminescent probe method
Yoshio Nosaka, Masatsugu Nakamura, Tsutomu Hirakawa
DOI: 10.1039/B108441K
Fluid phase diagrams of ternary systems with one volatile component and immiscibility in two of the constituent binary mixtures
DOI: 10.1039/B109275H
On the response of simple reactors to regular trains of pulses
DOI: 10.1039/B109522F
On the chemical properties of sedimentary sulfur in estuarine environments
G. Billon, B. Ouddane, L. Gengembre, A. Boughriet
DOI: 10.1039/B108638N
Use of ab initio interaction energies for the prediction of phase equilibria in the system nitrogen–ethane
Gabriele Raabe, Juergen Koehler
DOI: 10.1039/B108641N
Infrared and Raman spectra, conformational stability, vibrational assignment, ab initio calculations and r0 structural parameters for N-methylpropargyl amine
Gamil A. Guirgis, Stephen Bell, Chao Zheng, James R. Durig
DOI: 10.1039/B109222G
Nanostructuring of a sodium dodecyl sulfate-covered Au(111) electrode
Marc Petri, Dieter M. Kolb
DOI: 10.1039/B110142K
On the structure and coordination of the oxygen-donating species in Ti↑MCM-41/TBHP oxidation catalysts: a density functional theory and EXAFS study
Nikolas Kaltsoyannis
DOI: 10.1039/B104735N
On the enthalpic contribution to the redox energetics of SrFeO3−δ
Camilla Haavik, Tooru Atake, Svein Stølen
DOI: 10.1039/B109683D
You might also like
What regulatory guidelines apply to 6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1)?
6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1) falls under various...
Are there alternatives to 1-Pyrrolidineethanol, β-methyl-α-phenyl-, (αS,βR) (CAS: 123620-80-4) in synthesis?
While there are no direct alternatives, similar compounds like 1-Pyrrolidineetha...
Is 4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) safe?
4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) is ...
How should 2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) be stored?
2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) should be stored in a...
What are the physical and chemical properties of 4,5,6,7-Tetrahydro-1H-indazole hydrochloride (CAS: 18161-11-0)?
4,5,6,7-Tetrahydro-1H-indazole hydrochloride is a white crystalline solid with a...
What is (2R)-1-Methoxy-3-phenyl-2-propanamine (CAS: 59919-07-2)?
(2R)-1-Methoxy-3-phenyl-2-propanamine is a chiral organic compound with the CAS ...
What industries use Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate (CAS: 56649-47-9)?
Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate is used in various industries...
What regulatory guidelines apply to 4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3)?
4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3) falls...
What industries use (S)-3-Amino-5-phenylpentanoic acid hydrochloride (CAS: 331846-97-0)?
(S)-3-Amino-5-phenylpentanoic acid hydrochloride is primarily used in the pharma...
How is 7-methoxy-1-benzothiophene-2-carboxylic acid (CAS: 88791-07-5) typically synthesized?
7-Methoxy-1-benzothiophene-2-carboxylic acid is typically synthesized by reactin...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




![9H-Fluoren-9-ylmethyl {15-[(2,5-dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}carbamate structure 9H-Fluoren-9-ylmethyl {15-[(2,5-dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}carbamate structure](https://static.chemtradehub.com/structs/131/1314378-14-7-4316.webp)