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

Figure 12

PESs scanned along some IR normal coordinate modes in the ground state (a) shows PESs of ground and the first two excited singlet states scanned along the displacement coordinate (q) due to different IR modes (from the left to right): mode 63 (at 1597 cm⁻¹ mainly due to D-, S1-, and S2-bond vibration), mode 64 (at 1633 cm⁻¹ due to D- and S2-bonds), and mode 65 (at 1682.8 cm⁻¹ mainly due to D-bond vibration), respectively. (b) An example of most important mode 65 visualizing the displacement vibrational vectors (shown as arrows) involved in the dynamical motions due to the molecular flexibility.

(a)

(b)