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The first singlet-singlet transition of 6 was computed at 374 nm, which is mainly contributed from the HOMO → LUMO excitation, and was found to show a red shift when compared to 1 (362 nm), in line with the trend observed in the electronic absorption spectra. The small shift of the calculated transitions from 1 to 6 was probably due to the fact that the crystal structure for 6 could not represent the structure in solution
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The first singlet-singlet transition of 6 was computed at 374 nm, which is mainly contributed from the HOMO → LUMO excitation, and was found to show a red shift when compared to 1 (362 nm), in line with the trend observed in the electronic absorption spectra. The small shift of the calculated transitions from 1 to 6 was probably due to the fact that the crystal structure for 6 could not represent the structure in solution.
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