Research Article
On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors
Figure 10
Gaussian’16 results depicts (a) the MO surfaces involved in the electronic transitions from the 1st and 2nd singlet excited states to the ground state and shows clearly (b) the CT nature reflected in HOMO-LUMO involved in electronic transition in a twisted state. Both MO’s shown in (a) and (b) are obtained by Gaussian’16 package. We used different color codes to illustrate the difference between planar and twisted structures. The isovalue for all surfaces is 0.02. All surfaces are plotted by GaussView 6. (a) Planar configuration. (b) Twisted configuration: scan step 18 shown in the inset Figure 9(b).
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