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note
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Calculated bond lengths of 1a and 2a are listed in Table S1 in the Supporting Information.
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32
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33746641076
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note
-
The NICS value of the 12-membered ring of 2a using GIAO-B3LYP/6- 31G*//B3LYP/6-31G* methods (3.57) was also smaller than that of 1a (4.41).
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35
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33746585489
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note
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Compound 10 was synthesized only by this sequence of coupling reactions. Namely, the first coupling of 4a with 9 followed by the second coupling with 5 or the phenyl sulfone derived from 5 did not give the desired hexaethynylbenzene derivatives.
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40
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33746651296
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note
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3 at 25 °C, respectively.
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