Fig. 7: DFT calculations to clarify the reasons for boosting activity after modification. | Nature Communications

Fig. 7: DFT calculations to clarify the reasons for boosting activity after modification.

From: Computation-based regulation of excitonic effects in donor-acceptor covalent organic frameworks for enhanced photocatalysis

Fig. 7

a Computed charge density difference between the ground and the excited states for TAPT-OMe-alkyne and TAPB-OMe-alkyne at an isovalue of 0.0005 a.u. (For each COF: Δρ is shown at the left side; centroids of charges are shown at the right side). The green and red represent increase and decrease in electron density, respectively. b Extrapolation results of fundamental gap (Efund, red line) and optical gap (Eopt, green line) energies of TAPB-OMe and TAPT-OMe before and after the post-synthetic modification. Inset: double arrows represent the exciton binding energy (Eb = Efund − Eopt).

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