Extended Data Fig. 2: HOMO and LUMO of organic scintillators. | Nature Materials

Extended Data Fig. 2: HOMO and LUMO of organic scintillators.

From: Thermally activated delayed fluorescence (TADF) organic molecules for efficient X-ray scintillation and imaging

Extended Data Fig. 2

Highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) according to the results of time-dependent DFT for the S1 states of Anthracene, DMAc-TRZ, 4CzIPN and 4CzTPN-Bu using the optimized structure of the S0 states. Colors indicate the different phases of the natural transition orbitals.

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