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

Nat Commun · 2023 · PMC10227069 · PMID 37248231

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an increasing trendno p-value reported

By comparing the differential charges at the ground and excited states, the charge separation degree of the D-A pairs (TAPT-OMe, TAPT-OH, TAPT-OCCH, TAPT-H, TAPT-Cl, and TAPB-OMe) gradually decreases, while the calculated E b follows an increasing trend, both of which support that photocatalytic activity will be in an order of TAPT-OMe > TAPT-OH > TAPT-OCCH > TAPT-H > TAPT-Cl > TAPB-OMe.

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