I have two reactants say A and B. They are reacting and making product C and D. C and D are enantiomers. Let us suppose that C is the major product (90% yield) and D is minor (10 % yield). I have to locate transition state for this reaction which will obviously give us C. There is a method (QST3 method) for locating transition state. If you have any idea, can you please explain me.
Thanks in advance!!!!!
Berry optimization method, which uses a single initial geometry would most likely return most favored transition state (towards C, in your example).
There are two methods that could help here, QST2 and QST3.
For QST2 calculation you begin with optimized geometries of starting material and product; and the algorithm locates the saddle point between them, so you can find both transition states this way in two separate computations.
QST3 requires a third molecular geometry to be attached, which is your best guess of the structure of a transition state. This one does not have to be optimized, it just tells to machine in which neighborhood it should search.
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