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. Author manuscript; available in PMC: 2019 Jul 9.
Published in final edited form as: Angew Chem Int Ed Engl. 2018 Jun 12;57(28):8678–8681. doi: 10.1002/anie.201805004

Figure 4. DFT simulation of rotational dynamics in MOFs.

Figure 4.

Rotational energy barrier calculation results and snap shot of the model complexes incorporating a single cluster with CAr-CAr-C-O at 40°, 75° and 100°. Coordinates and energies for all models used in the calculations are given in SI.