I want to model a reaction which involves a binary solvent mixture, acetonitrile/Water. To locate its transition state(s) what is the way of putting the solvent mixture to see the solvent effect.
I guess the best way to do it is "by hand".
As you have a solvent mixture, it is not really reasonnable to use an implicit solvatation model.
I would carry this like that :
- use a supermolecule approach (ie small clusters containing your reactants and a few solvent molecules) and calculate the new energy path in thiese small clusters. It is quite long and a bit painful but it works and is very selective and precise, even if you lack a real solvatation model. For instance with GAUSSIAN calculations.
You can also create inputs for molecular dynamics (ab initio or classical) with your structures of Reactants, products and TS that you fix, and you use MD to average the positions of solvent molecules around them. The structures you get can then be insertted in the previous calculations.
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