Instructions for modeling reactions that are almost narcissistic

The strategy for locating transition states in reactions that are almost narcissistic is similar to that for truly narcissistic reactions, the only difference being the addition of an unconstrained gradient minimization after the symmetry-constrained geometry optimization. This step is necessary because the transition state is not truly symmetric.

A few examples of geometry optimization of transition states for almost narcissistic reactions are shown in the following table.  In each case, all the files involved are contained in a ZIP file that can be downloaded.  The general method for modeling a new reaction would be to find an example in the table that most closely matches the reaction of interest, and then to use that example as a template.

Animation of reaction   ZIP file   Description
3-Methyl-1,5-hexadiene ⇔1,5-Heptadiene   3-Methyl-1,5-hexadiene   Cope rearrangement
         
[F]- + CH3Br ⇔ CH3F + [Br]-   [F]- + CH3Br   SN2 reaction in aqueous media
         
1-Methyl cyclopenta-2,4-diene sigmatropic reaction   1-Methyl cyclopenta-1,3-diene   Ring hopping fluxional
         
2-Methyl hexa-3,5-diene sigmatropic   2-Methyl hexa-3,5-diene   Hydrogen atom migration
         
Pyridine + [NH3Cl]+ ⇔pyridinium + NH2Cl   Pyridine + [NH3Cl]+   Proton exchange