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. 2018 Jan 22;3(1):717–723. doi: 10.1021/acsomega.7b01746

Figure 4.

Figure 4

a) Diagram of the dihedral angles of θ1 and θ2 in the molecular structure. (b) Vertical emission wavelengths and oscillator strengths of the S1 state optimized at different dihedral angles of θ1 and θ2 (black: only θ1 is fixed at different angles; blue: θ2 decreases from the optimal angle of 48.1–0° with θ1 kept at 50°). (c) Relative potential energies of the ground state optimized at different dihedral angles of θ1 and θ2 (black: only θ1 is fixed at different angles; blue: θ2 decreases from the optimal angle of 55.4 to 0° with θ1 kept at 50°). (d) Evolution of the S1 and T1 excitation energies at the optimized S1 state as a function of the dihedral angle θ2 when the dihedral angle θ1 is fixed at 50°.