Figure 6.

Optimized geometries of the (a) octahedral Zn(hfa)₂TMEDA complex (initial state), (b) transition state, and (c) pyramidal Zn(hfa)₂TMEDA (final state) on the hydroxylated silica slab (PBE-D2/PW level of theory). The insets on the right side of the (a–c) panels highlight the coordination environment of Zn and the O_2′-H* hydrogen bond. Color codes: Zn, gray; F, green; O, red; N, blue; C, cyan; H, white; Si: yellow. Labels as in Figure 1 and Table 1 and Table 3. The hydrogen bond of the detached hfa oxygen O_2′ with the surface proton H* is indicated as a dotted line.