Fig. 4: Investigating the rotation of benzene ring in UiO-66-X via DFT calculations. | Nature Communications

Fig. 4: Investigating the rotation of benzene ring in UiO-66-X via DFT calculations.

From: Imaging the dynamic influence of functional groups on metal-organic frameworks

Fig. 4: Investigating the rotation of benzene ring in UiO-66-X via DFT calculations.The alternative text for this image may have been generated using AI.

a Schematic model of benzene rotation in UiO-66-OH. b Schematic model of two types of UiO-66-OH, with different hydrogen direction in the hydroxyl group of BDC-OH linkers. c The calculated rotation energy of UiO-66-X against the rotation degree of benzene ring. The grey, red and white atoms represent C, O and H elements, respectively. Source data are provided as a Source Data file.

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