I am working on the benzene oxidation to phenol theoretically. I want to check the selectivity of phenol through further oxidation of phenol into benzoquinone. So for this, I need to do DFT calculations. Does anyone tell me how to proceed with this conversion (phenol to benzoquinone) with DFT calculations?
So you want to model a mechanism?
In that case you need to calculate transition states and intermediate products for all steps. For the TS most QC packages have specialised routines, usually you make an educated guess for the TS structure, do a single point calculation, then you calculate vibrational frequencies, select the imaginary frequency which you consider belonging to the reaction coordinate and run the corresponding TS optimization algorithm.
Writing it like this sounds rather straightforward, but it is quite a lot of work, actually.
Thanks, Jürgen Weippert for your valuable answer. Can You please recommend me any literature (i.e., published papers) which have these steps (theoretically conversion of phenol to benzoquinones)?
If you put this reaction into Scifinder, you get several thousands of references from classical organic synthesis to electrochemistry. Not all contain a mechanism, of course, but choosing which one is the kind you want to investigate is up to you.