A density functional theory protocol for the calculation of redox potentials of copper complexes
Author:
Affiliation:
1. Department of Chemistry
2. College of Sciences
3. Shanghai University
4. Shanghai 200444
5. China
6. University of Illinois at Urbana-Champaign
7. Urbana
8. USA
Abstract
The calculated redox potentials of copper complexes agree nicely with their corresponding experimental redox potentials.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP06638G
Reference37 articles.
1. Metalloproteins Containing Cytochrome, Iron–Sulfur, or Copper Redox Centers
2. Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory
3. Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential
4. Tuning of Redox Potentials by Introducing a Cyclometalated Bond to Bis-tridentate Ruthenium(II) Complexes Bearing Bis(N-methylbenzimidazolyl)benzene or -pyridine Ligands
5. A protocol to evaluate one electron redox potential for iron complexes
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