How to study radical reaction in Gaussian?

16 April 2019 1 7K Report

I have to add No3 to phenol, this reaction is reaction radical types.

Hallo, Brahim!

As far as I understand you need a biradical system in singlet spin state. In such case you must use a "broken symmetry" treatment, i.e. unrestricted formalism.

In Gaussian software use keywords such as:

UB3LYP/6-311G* Guess=Mix

In the case that no spin density arises you must restart it from triplet calculations (keyword Guess=(Mix,Read) ).

Best wishes

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