On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors

Figure 9

Simulated fluorescence spectra in acetonitrile due to simultaneous two bonds twist angles variation: (a) and (b) represent fluorescence due to relaxed scan steps 1–25 for D-S1 (the insets show the dihedral angles of scan grid points); (c) represents the case of D-S2 scans. Computed using TD-DFT (cam-B3LYP/6-31G model). All spectra are plotted by GaussView 6.

(a)

(b)

(c)