1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c':5,6-c'']trithiophene: a twisted heteroarene.
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.
Wu
Yao-Ting
YT
Department of Chemistry, National Cheng Kung University, No.1 Ta-Hsueh Road, 70101, Tainan, Taiwan. ytwuchem@mail.ncku.edu.tw
Tai
Chia-Cheng
CC
Lin
Wei-Chih
WC
Baldridge
Kim K
KK
D002384:Catalysis; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D006571:Heterocyclic Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D010165:Palladium / Q000737:chemistry; D013876:Thiophenes / Q000138:chemical synthesis / Q000737:chemistry*
C543197:1,3,4,6,7,9-hexamethylbenzo(1,2-c-3,4-c'-5,6-c'')trithiophene; D006571:Heterocyclic Compounds; D013876:Thiophenes; D010165:Palladium