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

Figure 7

3D Relaxed scan grid (of 36 nodes or scan steps “white points on the surface”) plotted by GaussView 6, showing an example of the total molecular electronic energy changes due to D-S1 simultaneous twisting in the S₁ state of BMN. Similar plots are obtained in case of D-S2 twisting (Figure 7). The most stable planar molecule is located in the front left corner of the plot, while the least stable is located in back upper red node [9, 10, 34] with twisting angles equal 144 for D-bond and 90 for S1-bond. Calculated using the CIS/6-31G(d, p) method of Gaussian 16 package.