Fig. 2: Analyses of quantum chemical calculations results for CCO-1 and CBP-1. | Nature Communications

Fig. 2: Analyses of quantum chemical calculations results for CCO-1 and CBP-1.

From: Realizing efficient blue and deep-blue delayed fluorescence materials with record-beating electroluminescence efficiencies of 43.4%

Fig. 2

a Calculated orbital distributions and energy levels of HOMO and LUMO, atomic dipole moment corrected Hirshfeld charge populations of carbonyl, and the root mean squared displacement (RMSD) between optimized S0 (red) and S1 (blue) geometries. b NTO distribution and overlap integral of norm of HONTO and LUNTO (OIH/L) of S1 and T1 states for CCO-1 and CBP-1, respectively. c Energy level and photophysical processes among S0, S1, T1, and T2 states. λ0 and λ1 refer to reorganization energy for S0 and S1 states. D refers to displacements of the nuclear coordinates. Ĥvib, IC, ISC and RISC refer to the non-adiabatic vibronic coupling, internal crossing, intersystem crossing, and reverse intersystem crossing processes. d Transition dipole moment (TDM) and the corresponding oscillator strength (f) values in solid state.

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