Fig. 3: DFT-D calculated host-guest interactions of NTU-98. | Nature Communications

Fig. 3: DFT-D calculated host-guest interactions of NTU-98.

From: Fully inverse adsorption enables one-step high-purity C2H2 separation from ternary C2 mixtures in a robust porous crystal

Fig. 3

a C2 hydrocarbons located at the small cage center, b at the cage corner N site, and c at the cage corner O site. Color code: Zn, light green; C, gray; O, red; N, blue; H, white; C2H2: orange; C2H4: dark green; C2H6, purple; The green and yellow dashed lines indicate hydrogen bonding and C-H…π interaction, respectively.

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