How can I find (procedure) the transition state in a tautomeric reaction?

29 July 2023 0 4K Report

Dear All,

I have a question that has been bothering me for a long time. Well, using Gaussian and Gausview, I tried to find the transition state (TS) of a reaction consisting of two reactants, one of the two reactants has an alcoholic function, favoring a product that has a ketone function (Tautomerism)… The problem is that I cannot find the QST2 in the Gausview interface because quite simply in one of the reactants there has been an alcohol function and the product obtained has a ketone function. Could you please help me on what is the step I need to follow or do to find the transition state (keyword)?? If this reaction has two transition steps, what is the procedure I should follow in optimization??

Thanks in advance!

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