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For the synthesis of compound 2 see: (a) Arnold, Z.; Holy, A. Collect. Czech. Chem. Commun. 1961, 26, 3059-3073.
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6 product 8b′. This was tested by independent irradiation of 8b′ (isolated from the thermal reaction).
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6 product 8b′. This was tested by independent irradiation of 8b′ (isolated from the thermal reaction).
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56549122673
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6 product (9d-1) could not be clarified.
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6 product (9d-1) could not be clarified.
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56549091538
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Errors in calculated spectra are larger at long wavelengths (an energy difference corresponding to 20 nm wavelength difference at λ = 200 nm amounts to 100 nm wavelength difference at λ = 1000 nm). Our omission of the remote bromine atom substituents may also contribute to deviations between calculated and experimental spectra.
-
(a) Errors in calculated spectra are larger at long wavelengths (an energy difference corresponding to 20 nm wavelength difference at λ = 200 nm amounts to 100 nm wavelength difference at λ = 1000 nm). Our omission of the remote bromine atom substituents may also contribute to deviations between calculated and experimental spectra.
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50
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56549126217
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This statement also holds, if the biradicals and final products are included into the consideration. For the SP energies, see the Supporting Information
-
(b) This statement also holds, if the biradicals and final products are included into the consideration. For the SP energies, see the Supporting Information.
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56549123218
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Oxygen attack at other positions is less favorable
-
Oxygen attack at other positions is less favorable.
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Compared to the experimental system, only the n-butyl group has been replaced by a methyl group in 15. An alternative dihydrocarbazole triplet 15b, where the ring closure reaction involves the benzene ring connected to the allene moiety, is calculated to be higher in energy than 15.
-
(d) Compared to the experimental system, only the n-butyl group has been replaced by a methyl group in 15. An alternative dihydrocarbazole triplet 15b, where the ring closure reaction involves the benzene ring connected to the allene moiety, is calculated to be higher in energy than 15.
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