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mamin

Member

Registered: 2022-06-12

Posts: 5

values of the dual descriptor

I have a system that includes Mn and oxygens and among these oxygens there are 2 oxygen will form an O2 molecule by nucleophilic/ electrophilic attack. I calculated the dual descriptor for all of them. Some of them are nucleophiles and some are electrophile. How to decide which oxygen will participate in the reaction? May I compare to a different molecule in which I know the value of the dual descriptor of reactive oxygens?
(Of course I could compare them to each other but the problem is that I have more than one model and in one model there is a more reactive oxygen that the other one but the 2 models have a very similar energies).
Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: values of the dual descriptor

The oxygen with most positive dual descriptor and the oxygen with most negative dual descriptor may be the most likely ones to form an O2, however, you also need to consider other factors, such as energy increase due to geometry distortion during the O2 formation.

The most rigorous way is always calculating and comparing free energy energy barriers of various possible O2 formation reactions, while dual descriptor analysis may be used to explain the difference.