Chemical Structure from Scientific Research

Water-assisted deprotonation (TS1_Py_nxH2O to form I_2b_Ph), 1,2-H shift (TS1_Ph_nxH2O to form I_2c_Ph) and 1,5-H shift (TS2_Ph_3xH2O to form I_3_Ph) catalyzed by 13 water molecules (n=13). Geometries and relative energies (ΔG and ΔG≠, given in kcal mol−1) were calculated with PCM(CHCl3)/M06-2X/6-31+G(d,p). Breaking/forming bonds at the transition structures are shown as green dashed lines. Hydrogen bonds are shown as red dashed lines. Distances are given in angstrom.

DOI