Saccharin-Based Emitters: Computational Data for Switchable RTP and TADF

Five saccharin-based donor-acceptor emitters were studied using multiscale calculations and thermal vibration correlation function theory. The dataset, authored by Yang Gao and updated in April 2026, contains computational results elucidating excited-state dynamics in solution and solid states. It reveals how donor engineering and solid-state confinement enable selective access to room-temperature phosphorescence, mixed emission, or conventional thermally activated delayed fluorescence.

Use Cases

• Modeling triplet exciton conversion processes based on described S1 and T1 state dynamics.
• Comparing donor engineering effects on emission mechanisms based on the five studied emitters (6-Cz-Sac, 5-Cz-Sac, DiCz-Sac, 5-Sac-Pxz, 5-Sac-Ptz).
• Analyzing the impact of solid-state confinement and hydrogen-bond locking on nonradiative loss and emission efficiency.
• Investigating T2-assisted reverse intersystem crossing (RISC) channels as described for the DiCz-Sac emitter.

Strengths

• Data is derived from a multiscale calculation method and thermal vibration correlation function theory, as described.
• Analysis covers five distinct molecular emitters, enabling comparative study.
• Investigation spans both tetrahydrofuran solution and solid-state crystal packing environments.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small (489.9 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Computational data generated via multiscale calculations and thermal vibration correlation function theory.

Time Range

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Freshness

Last updated 2026-04-14 08:45:21; freshness should be verified.

Geography

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