Intrinsic Reaction Co-ordinate for a SN2 reaction
Follow the following steps to perform an IRC calculation:
- Take the optimized transition state structure of the reaction.
- In the calculation setup window add the relevant data regarding the techniques, basis sets, method, step size and the direction of the IRC.
- On successful completion of the calculation, check the output file > Results > IRC.
- On the given plot you can choose to go in either the forward (product side) or the reverse (reactant side) direction.
- Look carefully at the plot and the corresponding structure.