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. 2020 Apr 10;6(15):eaaz4322. doi: 10.1126/sciadv.aaz4322

Fig. 3. DFT-D–calculated preferable binding sites for C2H4 in ZnAtzPO4 and distribution of the aperture size of the bottleneck calculated from MD simulations.

Fig. 3

(A) Site I. (B) Site II. [Color mode: C, gray (40%); H, gray (25%); N, light blue; Zn, sky blue; P, yellow; O, red. Bidentate-coordinated Atz ligands are highlighted by rose. Broken lines refer to C─H…N/O hydrogen bonds and supermolecular N─H…C interactions. All interatomic distances are in angstroms.] (C) Distribution of the aperture size of the bottleneck for empty structure of ZnAtzPO4 (orange), ZnAtzPO4 with C2H4 molecules (violet), and ZnAtzPO4 with C2H6 molecules (gray) at 298 K.