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1.
Figure 7

Figure 7. From: Energetics and dynamics of proton transfer reactions along short water wires.

Schematic energy level diagrams for driving force effects. A) Destabilization of the proton donor (D) decreases the reaction barrier, consistent with the behaviour observed in Figure 6A. B) Destabilization of the acceptor (A) leaves the reaction barrier unchanged, consistent with the behaviour observed in Figure 6B.

Ville R. I. Kaila, et al. Phys Chem Chem Phys. 2011 August 7;13(29):13207-13215.
2.
Figure 6

Figure 6. From: Energetics and dynamics of proton transfer reactions along short water wires.

Activation energy ΔE* as a function of the energetic driving force ΔE for a system with N=4 water molecules. A) ΔE* as a function of ΔE for proton donors chemically modified by halogenation or methylation. B) ΔE* as a function of ΔE for modified proton acceptors. C) Movement of the transition state upon chlorination of the proton donor (on the right of the chain).

Ville R. I. Kaila, et al. Phys Chem Chem Phys. 2011 August 7;13(29):13207-13215.
3.
Figure 3

Figure 3. From: Energetics and dynamics of proton transfer reactions along short water wires.

pT transitions paths along a chain of N=4 water molecules. The figure shows three transition path trajectories (red, blue, and purple lines) passing through the Zundel-like transition state, as a function of the average progression coordinate, dtot. The value of dtot for the initial transition state is shown as a horizontal dashed black line.

Ville R. I. Kaila, et al. Phys Chem Chem Phys. 2011 August 7;13(29):13207-13215.
4.
Figure 4

Figure 4. From: Energetics and dynamics of proton transfer reactions along short water wires.

Dynamics of pT obtained from transition paths. A) Average distance rave of water oxygen atoms to the three nearest hydrogen atoms for one transition path as a function of time. Zundel-like species have two neighbouring water molecules near rave~1.08 Å; hydronium species correspond to a single water molecule with rave~1.05 Å; and water has rave~1.16 Å. B) Representative structures along the transition path.

Ville R. I. Kaila, et al. Phys Chem Chem Phys. 2011 August 7;13(29):13207-13215.
5.
Figure 2

Figure 2. From: Energetics and dynamics of proton transfer reactions along short water wires.

Transition state structures and energies relative to reactant state with a protonated imidazole for (A–D) N=1 to 4 water molecules, and (E) the second transition state for N=4. Electrostatic potential charges are indicated for the protonated water clusters (dashed ovals), and for solvating water molecules. Relevant O-H and O-O distances are shown in red and blue, respectively.

Ville R. I. Kaila, et al. Phys Chem Chem Phys. 2011 August 7;13(29):13207-13215.
6.
Figure 1

Figure 1. From: Energetics and dynamics of proton transfer reactions along short water wires.

(Top) Structure of proton wire with N=4 water molecules. (Bottom) Difference in potential energy to reactant state as a function of dtot, the average distance between donor-hydrogen pairs in the reactant structure. Energies are shown for idealized hydronium (red circles) and Zundel species (green squares), and for unconstrained transition state structures (blue stars), with lines as guides to the eye. Also shown is the potential energy along an MD transition path (dashed purple line). All energies are obtained by B3LYP/def2-TZVP single-point calculations based on B3LYP/def2-SVP structures.

Ville R. I. Kaila, et al. Phys Chem Chem Phys. 2011 August 7;13(29):13207-13215.
7.
Figure 5

Figure 5. From: Energetics and dynamics of proton transfer reactions along short water wires.

Concertedness of the pT reaction. A) Free energy plot –kBT ln p(d0,d1) of the joint probability density of the N-H distance d0 of the proton donor, and the O-H distance d1 of the first water molecule in the chain, averaged over 20 MD trajectories of 600 fs each. The blue solid line shows a linear fit from 1.3 < d0 < 1.7 Å, and the red and black dashed lines, respectively, show fits in regions where d0 turns from a covalent bond (1.3 < d0 < 1.5 Å) to a hydrogen bond (1.5 < d0 < 1.7 Å). B) d0 and d1 as a function of simulation time during one of the pT transition paths.

Ville R. I. Kaila, et al. Phys Chem Chem Phys. 2011 August 7;13(29):13207-13215.

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