Fig. 2: Theoretical investigation of the deuterated isotopologues. | Nature Communications

Fig. 2: Theoretical investigation of the deuterated isotopologues.

From: Enhancing operational stability of OLEDs based on subatomic modified thermally activated delayed fluorescence compounds

Fig. 2

a Spatial plots (isovalue = 0.03) of the HOMO and LUMO for the selective compound DPA-BO at the optimized ground-state geometry. b Plots of computed reorganization energies as a function of normal mode wavenumbers for S1-S0 of DPA-BO. c Illustration of selected normal modes contributing to large reorganization energies for the S0 state of DPA-BO. d Ground-state geometry of the dimer of DPA-BO optimized at the M06 level.

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