Figure 2 | Scientific Reports

Figure 2

From: Light penetration-coupled photoisomerization modeling for photodeformation of diarylethene single crystal: upscaling isomerization to macroscopic deformation

Figure 2

PESs of 1,2-bis(2-ethyl-5-phenyl-3-thienyl)perfluorocyclopentene. Highlighted red circles represent major molecular states. (a) Two-dimensional graph from geometry optimization and TD-DFT method is plotted for multiple energy states. Rectangular region with gray dotted line indicates the range of three-dimensional PES scanning. (b) Three dimensional PESs from geometry optimization and TD-DFT method containing the determined energy states from Fig. 2a. ΔE 34 is the cycloreversion activation energy on first excited PES. (c) PESs around the CI by CASSCF calculations based on the location of the CI vicinal region from Fig. 2b.

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