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. 2021 Apr 1;26(7):1988. doi: 10.3390/molecules26071988

Figure 7.

Figure 7

Five snapshots taken from the Blue Moon AIMD (BM-AIMD) simulations corresponding to the following values of the Zn-O2′ distance (reaction coordinate): (a) Zn-O2′ = 2.12 Å, Oct- Zn(hfa)2TMEDA; (b) Zn-O2′ = 3.18 Å, Oct- Zn(hfa)2TMEDA; (c) Zn-O2′ = 3.81 Å, trigonal- bipyramidal Zn(hfa)2TMEDA (transition state); (d) Zn-O2′ = 4.23 Å, Pyr-Zn(hfa)2TMEDA; (e) Zn-O2′ = 4.87 Å, Pyr- Zn(hfa)2TMEDA. Color codes: Zn, gray; F, green; O, red; N, blue; C, cyan; H, white; Si: yellow. The hydrogen bond of the detached hfa oxygen O2′ with the surface hydroxyl proton H* is indicated as a dotted line.