Multiwfn forum

wham09

Member

Registered: 2025-09-19

Posts: 50

Solvent participation after transition state

Dear Prof. Lu,

I'd like to ask for your advice about how to calculate the free energy change of a solution-phase reaction when solvent coordination seems to occur after the transition state.

For convenience of understanding what I mean, I attached the reaction diagram, explanations, and questions as a figure.

My questions are all in the figure, but I will also paste them below.

4. What would be the correct way here?
  4-1) THF coordination to D happens after this reaction. dG = (G_C + G_D) – (G_A + G_B)
  4-2) THF coordination to D happens during product formation. dG = (G_C + G_D-THF) – (G_A + G_B + G_THF)
5. If 4-2 is correct, should G_THF be calculated using the concentration as 12.3 M (neat solvent molarity) rather than 1.0 M? (when plugging into the dG equation)

Thank you very much in advance.

Last edited by wham09 (Yesterday 22:31:56)