c) To make sure that the initial guess for the transition state from step b is positioned at a saddle point, we performed an extra transition state search with frequency calculations. The initial guess from step b was taken as the initial geometry for this calculation77. Geometries obtained for transition states are depicted in Figure S3.13. While PES was performed for multiple coordinates, for all cations the negative eigenvalue occurs for the vibration along the proton transfer. Figure S3.12. Optimized geometry for cations (i), reduced cations ImH0 (ii), ImHCO2 adduct (iii), and intermediates ImCOOH (iv) for three cations: MM, n-Pr n-Pr, i-Pr i-Pr. The energy was considered converged when the change in energy was smaller than 10 -5 Hartree. i-Pr i-Pr (i) i-Pr i-Pr (ii) i-Pr i-Pr (iii) i-Pr i-Pr (iv) MM (i) MM (ii) MM (iii) MM (iv) n-Pr n-Pr (i) n- Pr n-Pr (iii) n-Pr n-Pr (iv) n-Pr n-Pr (ii)
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