The redox potential of a molecule quantifies how easy (or hard) it is to add or remove electrons to/from the molecule.
Since single-electron processes are ubiquitous in chemistry, knowing redox potentials is important to many different fields:
Redox potentials are quite sensitive to substitution effects, so unless your precise compound has been studied before it’s important to measure or compute the value. Rowan's workflow for predicting redox potentials in acetonitrile is highly optimized to deliver maximum performance, running hundreds or thousands of times faster than expensive quantum mechanics-based calculations with only a slight loss in accuracy. You can read our blog post to learn more about how we started from established best practices and optimized them as much as we could to make Rowan's redox potential workflow as performant as possible.
Rowan's redox potential workflow generates high-quality predictions for typical organic molecules in mere seconds, allowing for real-time ideation and design of molecules with the desired electronic properties. The calculation shown here ran in less than four seconds:
Our interface allows for the easy display of the oxidized or reduced congeners of the input molecule, making it easy to see how oxidation or reduction affects the bonding of a given molecule. We also automatically convert between different reference electrodes with a simple dropdown menu, making it easy to compare to any existing experimental data. If you want to start predicting redox potentials using a fast, accurate, and easy-to-use workflow, try Rowan!
