Fig. 5: Theoretical modeling of the photoreaction pathways. | Nature Communications

Fig. 5: Theoretical modeling of the photoreaction pathways.

From: Photochemical spin-state control of binding configuration for tailoring organic color center emission in carbon nanotubes

Fig. 5

a Calculated energy shifts of HOMO-LUMO transitions for ortho(++)/(−) (red), para(++)/(−) (blue) functionalized (11,0) SWCNT from the respective pristine (green) value. These para and ortho configurations are associated with E11* and E11** emission features, respectively. b Calculated minimum energy paths leading to para (−) and ortho (++) binding configurations through singlet and triplet state photochemistry. Maximal energy for each path corresponds to the transition state. c Geometries of transition states leading to four binding configurations. d Comparison of the energy barriers at transition states calculated for singlet and triplet reaction pathways leading to four binding configurations considered.

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