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

Figure 13

Time evolution of (a) the relative potential energy and bond lengths of the C9-C10, C4-C9, and C1-N1 bonds. (a) the trajectory starts from 90° twisting angle for S1-bond while (b) the trajectory start from (d) the intersection point of the seam at 176° twisting angle for D-bond. (b) Bond twisting (dihedral angles) and pyramidalization of C10 ((a) at 90° twisting angle for S1-bond and (b) at 176° twisting angle for D-bond). (c) Changes in properties during 1000 femtoseconds (1.0 picosecond).

(a)

(b)

(c)