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1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c′:5,6-c″]trithiophene (C-Me) was prepared by palladium-catalyzed methylations of the corresponding hexabromide C-Br. The twisted structure of C-Me has been confirmed by X-ray crystal analysis. The physical properties of twisted C-Me and planar benzo[1,2-c:3,4-c′:5,6-c″]trithiophene (C-H) were studied and compared. Crystal structures are compared to computational structures determined using density functional theory, with both the M06-2X and B3PW91 functionals.
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Organic & Biomolecular Chemistry
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