The ratio of proton transfer reaction pathways observed in a GC base pair under the influence of an electric field applied along the three principal axes of the hydrogen bonds at 1.00 × 109 V m−1. The orientations for each OEEF direction are shown in Fig. 2. The ratio of reaction pathways is based on the CI-NEB reaction coordinates for 25 QM/MM replicas per electric field direction.
Electric field direction | Single proton transfer | Double proton transfer | ||
---|---|---|---|---|
Total | Stepwise | Concerted | ||
E −x | 0 | 25 | 8 | 17 |
E 0 a | 1 | 24 | 21 | 3 |
E +x | 14 | 11 | 10 | 1 |
Electric fields in the positive and negative y- and z-directions (E+y, E−y, E+z, and E−z) as well as the weaker electric fields (1.00 × 104 V m−1 and 1.00 × 107 V m−1) exhibit the same ratio of proton transfer reactions as in the E0 case.