Fig. 2: Theoretical study of two model compounds. | Nature Communications

Fig. 2: Theoretical study of two model compounds.

From: Late-stage direct double borylation of B/N-based multi-resonance framework enables high-performance ultra-narrowband deep-blue organic light-emitting diodes

Fig. 2

Energy-level diagrams, frontier molecular orbitals (isovalue = 0.02), and transition energies of a ν-DABNA-core and b ν-DABNA-B-Mes. Transition energies for S1, T1, and T2 were calculated at the SCS-CC2/def2TZVP//M06-2X/6-31 G(d) level of theory in the geometry of S0. Transition-dipole moment for S1 to S0 was calculated at the M06-2X/6-31 G(d) level of theory. SOC matrix elements, SOC (S1–T1) and SOC (S1–T2), were calculated at the M06-2X/TZP//M06-2X/6-31 G(d) level of theory in the geometry of T1 and T2, respectively.

Back to article page