Hi everyone,
I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting:
Py•−+ 3O2 → Py + 3O2•−
Py•− + 1O2 → Py + 1O2•−
Is it possible to determine the reaction rates by using the difference in activation energies between these two reactions? If so, I would like to attempt this, but I have not been able to find any reference papers on similar calculate.
Thanks in advance.
I don't know there is an example that is exactly related to your question.
However, there are many published papers relevant to the electron transfer kinetics. Bascially, electron transfer rate can be computed by Marcus foralism.
The below paper is one of example.
Hope this help
Article Computational Analysis of Electron Transfer Kinetics for CO ...
Reactions of radicals may not have reaction barriers. Even if these reactions have barriers, I am wondering how you are going to set up the input structure in such a way as to specify where the lone electron goes. Gaussian allows fragments to be defined, but I am not sure if those can be used in a TS search. Sorry, I know I have not answered your question.
Dear Young Cheol Ki, Yes it is possible to calculate the activation energy of redox reactions using Gaussian, a computational chemistry software package. Gaussian can be used to model the electronic structure of molecules and their reaction pathways, which is essential for determining activation energies.
- Badges
- Science topic
- Similar topics
- Filing