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0013363428
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note
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The structure of the photogenerated closed-ring isomer in the crystal of 1,2-bis(2,5-dimethyl-3-thienyl)perfluorocyclopentene was employed for the central part consisting of the thiophene and the perfluorocyclopentene rings. From the X-ray crystallographic data, the thiophene rings rotate by 22.2° during the photocyclization reaction.
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43
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0013361899
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note
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In fact, the exact structure of the photogenerated closed-ring isomer in the open-ring isomer crystal is not known. However, it is safe to say that the structure of the closed-ring isomer is in between the two limiting structures. One is a structure obtained under the assumption that phenyl rings do not rotate during the photocyclization reaction (demonstrated in the text), and the other is a structure obtained under the assumption that the phenyl rings rotate together with the thiophene rings keeping the rotation angles in the open-ring isomer. In the latter case, the angles between the thiophene and the phenyl rings of the simulated closed-ring isomers were calculated to be 23.9° for α-crystal, and 6.0 and - 16.6° for δ-crystal. Then, the lowest energy absorption peaks located at 473.73 and 473.32 nm for α- and δ-crystals, respectively.
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